REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1pmn_1_A DATA FIRST_RESID 45 DATA SEQUENCE DNQFYSVEVG DSTFTVLKRY QNLKPIGSGA QGIVCAAYDA VLDRNVAIKK DATA SEQUENCE LSRPFQNQTH AKRAYRELVL MKCVNHKNII SLLNVFTPQK TLEEFQDVYL DATA SEQUENCE VMELMDANLC QVIQMELDHE RMSYLLYQML CGIKHLHSAG IIHRDLKPSN DATA SEQUENCE IVVKSDCTLK ILDFGLAXXX XXSFMMTPYV VTRYYRAPEV ILGMGYKENV DATA SEQUENCE DIWSVGCIMG EMVRHKILFP GRDYIDQWNK VIEQLGTPCP EFMKKLQPTV DATA SEQUENCE RNYVENRPKY AGLTFPKLFP DSLFPADSEH NKLKASQARD LLSKMLVIDP DATA SEQUENCE AKRISVDDAL QHPYINVWYD PAEVEAPXXX XXXXQLDERE HTIEEWKELI DATA SEQUENCE YKEVMN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 45 D HA 0.000 nan 4.640 nan 0.000 0.175 45 D C 0.000 176.312 176.300 0.019 0.000 2.045 45 D CA 0.000 54.009 54.000 0.015 0.000 0.868 45 D CB 0.000 40.803 40.800 0.004 0.000 0.688 46 N N 0.229 118.959 118.700 0.049 0.000 2.518 46 N HA 0.151 4.857 4.740 -0.057 0.000 0.266 46 N C 1.106 176.615 175.510 -0.001 0.000 1.196 46 N CA 0.286 53.386 53.050 0.083 0.000 0.947 46 N CB 0.891 39.480 38.487 0.170 0.000 1.098 46 N HN 0.157 nan 8.380 nan 0.000 0.450 47 Q N 0.834 120.559 119.800 -0.125 0.000 2.488 47 Q HA 0.070 4.375 4.340 -0.057 0.000 0.211 47 Q C -0.523 175.119 176.000 -0.597 0.000 0.967 47 Q CA 0.724 56.268 55.803 -0.432 0.000 0.926 47 Q CB 0.152 28.477 28.738 -0.690 0.000 0.992 47 Q HN 0.505 nan 8.270 nan 0.000 0.506 48 F N -0.808 119.150 119.950 0.013 0.000 2.613 48 F HA 0.486 4.978 4.527 -0.057 0.000 0.342 48 F C -0.342 175.563 175.800 0.174 0.000 1.066 48 F CA -1.426 56.599 58.000 0.043 0.000 1.002 48 F CB 1.156 40.145 39.000 -0.020 0.000 1.319 48 F HN -0.111 nan 8.300 nan 0.000 0.495 49 Y N -2.067 118.354 120.300 0.202 0.000 2.624 49 Y HA 0.735 5.251 4.550 -0.057 0.000 0.334 49 Y C -1.564 174.419 175.900 0.139 0.000 1.155 49 Y CA -1.518 56.661 58.100 0.131 0.000 1.046 49 Y CB 1.040 39.548 38.460 0.081 0.000 1.316 49 Y HN 0.402 nan 8.280 nan 0.000 0.457 50 S N 1.735 117.469 115.700 0.056 0.000 2.501 50 S HA 0.837 5.273 4.470 -0.057 0.000 0.301 50 S C -1.050 173.564 174.600 0.023 0.000 1.096 50 S CA -0.713 57.469 58.200 -0.030 0.000 1.063 50 S CB 1.645 64.876 63.200 0.051 0.000 1.042 50 S HN 0.661 nan 8.310 nan 0.000 0.494 51 V N 1.547 121.466 119.914 0.007 0.000 2.876 51 V HA 0.515 4.600 4.120 -0.057 0.000 0.312 51 V C -0.522 175.634 176.094 0.103 0.000 1.085 51 V CA -1.037 61.310 62.300 0.079 0.000 0.945 51 V CB 1.928 33.789 31.823 0.064 0.000 1.017 51 V HN 0.759 nan 8.190 nan 0.000 0.428 52 E N 2.404 122.656 120.200 0.087 0.000 2.152 52 E HA 0.523 4.838 4.350 -0.057 0.000 0.285 52 E C -0.617 176.014 176.600 0.051 0.000 1.043 52 E CA -0.238 56.209 56.400 0.078 0.000 0.839 52 E CB 1.339 31.076 29.700 0.061 0.000 1.069 52 E HN 0.780 nan 8.360 nan 0.000 0.399 53 V N 3.132 123.082 119.914 0.060 0.000 2.357 53 V HA 0.884 4.970 4.120 -0.057 0.000 0.281 53 V C 0.587 176.699 176.094 0.030 0.000 1.015 53 V CA 0.068 62.365 62.300 -0.005 0.000 0.827 53 V CB 0.505 32.240 31.823 -0.148 0.000 1.018 53 V HN 0.836 nan 8.190 nan 0.000 0.432 54 G N 4.904 113.714 108.800 0.017 0.000 2.528 54 G HA2 -0.271 3.655 3.960 -0.057 0.000 0.262 54 G HA3 -0.271 3.655 3.960 -0.057 0.000 0.262 54 G C 0.325 175.247 174.900 0.037 0.000 1.200 54 G CA 0.503 45.617 45.100 0.025 0.000 0.951 54 G HN 1.410 nan 8.290 nan 0.000 0.566 55 D N 0.367 120.790 120.400 0.038 0.000 2.336 55 D HA 0.298 4.904 4.640 -0.057 0.000 0.228 55 D C 0.801 177.129 176.300 0.047 0.000 1.120 55 D CA 0.894 54.915 54.000 0.036 0.000 0.839 55 D CB 0.449 41.264 40.800 0.025 0.000 0.932 55 D HN 0.527 nan 8.370 nan 0.000 0.509 56 S N -0.576 115.167 115.700 0.073 0.000 2.621 56 S HA 0.503 4.939 4.470 -0.057 0.000 0.302 56 S C -0.684 174.008 174.600 0.154 0.000 1.093 56 S CA -0.378 57.886 58.200 0.106 0.000 1.017 56 S CB 1.815 65.104 63.200 0.149 0.000 1.077 56 S HN 0.056 nan 8.310 nan 0.000 0.517 57 T N 3.581 118.227 114.554 0.153 0.000 2.792 57 T HA 0.513 4.829 4.350 -0.057 0.000 0.280 57 T C -1.375 173.473 174.700 0.247 0.000 0.990 57 T CA -0.121 62.084 62.100 0.175 0.000 0.960 57 T CB 0.276 69.201 68.868 0.094 0.000 0.939 57 T HN 0.432 nan 8.240 nan 0.000 0.439 58 F N 2.557 122.537 119.950 0.050 0.000 2.361 58 F HA 0.355 4.847 4.527 -0.057 0.000 0.364 58 F C 0.882 176.648 175.800 -0.056 0.000 1.120 58 F CA -0.669 57.385 58.000 0.089 0.000 1.102 58 F CB 1.296 40.338 39.000 0.069 0.000 1.183 58 F HN 0.364 nan 8.300 nan 0.000 0.476 59 T N 5.157 119.689 114.554 -0.037 0.000 2.853 59 T HA 0.543 4.859 4.350 -0.057 0.000 0.317 59 T C -0.290 174.243 174.700 -0.278 0.000 1.059 59 T CA -0.479 61.537 62.100 -0.141 0.000 0.954 59 T CB 0.257 69.074 68.868 -0.086 0.000 0.994 59 T HN 0.386 nan 8.240 nan 0.000 0.479 60 V N 1.754 121.572 119.914 -0.159 0.000 3.126 60 V HA 0.694 4.779 4.120 -0.057 0.000 0.314 60 V C -0.089 176.086 176.094 0.135 0.000 1.138 60 V CA -1.587 60.747 62.300 0.057 0.000 1.034 60 V CB 1.226 33.164 31.823 0.192 0.000 1.075 60 V HN 0.662 nan 8.190 nan 0.000 0.442 61 L N 1.334 122.492 121.223 -0.108 0.000 2.485 61 L HA 0.239 4.545 4.340 -0.057 0.000 0.275 61 L C 1.707 178.557 176.870 -0.034 0.000 1.207 61 L CA 0.054 54.679 54.840 -0.359 0.000 0.855 61 L CB 0.261 41.957 42.059 -0.604 0.000 1.114 61 L HN 0.784 nan 8.230 nan 0.000 0.485 62 K N 1.922 122.282 120.400 -0.066 0.000 2.360 62 K HA -0.185 4.101 4.320 -0.057 0.000 0.201 62 K C 1.895 178.432 176.600 -0.105 0.000 1.046 62 K CA 1.216 57.505 56.287 0.004 0.000 0.940 62 K CB -0.129 32.297 32.500 -0.122 0.000 0.748 62 K HN 0.562 nan 8.250 nan 0.000 0.465 63 R N 0.056 120.379 120.500 -0.294 0.000 2.148 63 R HA -0.102 4.203 4.340 -0.057 0.000 0.227 63 R C 0.029 176.115 176.300 -0.357 0.000 1.103 63 R CA 0.875 56.730 56.100 -0.408 0.000 0.983 63 R CB -0.418 29.492 30.300 -0.650 0.000 0.874 63 R HN 0.032 nan 8.270 nan 0.000 0.451 64 Y N 2.473 122.814 120.300 0.068 0.000 2.404 64 Y HA 0.311 4.827 4.550 -0.057 0.000 0.344 64 Y C 0.140 176.182 175.900 0.238 0.000 0.995 64 Y CA -0.594 57.582 58.100 0.127 0.000 1.201 64 Y CB 0.933 39.491 38.460 0.162 0.000 1.151 64 Y HN 0.075 nan 8.280 nan 0.000 0.517 65 Q N 0.974 120.981 119.800 0.344 0.000 2.451 65 Q HA 0.310 4.615 4.340 -0.057 0.000 0.281 65 Q C -0.397 175.764 176.000 0.268 0.000 1.099 65 Q CA -1.360 54.627 55.803 0.307 0.000 0.806 65 Q CB 2.078 30.949 28.738 0.222 0.000 1.419 65 Q HN 0.645 nan 8.270 nan 0.000 0.427 66 N N 0.503 119.330 118.700 0.211 0.000 2.738 66 N HA -0.171 4.534 4.740 -0.057 0.000 0.249 66 N C -1.486 174.092 175.510 0.113 0.000 1.047 66 N CA 0.172 53.306 53.050 0.141 0.000 0.707 66 N CB -0.916 37.637 38.487 0.110 0.000 0.937 66 N HN 0.514 nan 8.380 nan 0.000 0.545 67 L N 0.261 121.552 121.223 0.112 0.000 2.529 67 L HA 0.152 4.458 4.340 -0.057 0.000 0.287 67 L C 1.034 177.886 176.870 -0.030 0.000 1.241 67 L CA 1.367 56.218 54.840 0.019 0.000 0.857 67 L CB 0.288 42.318 42.059 -0.048 0.000 1.113 67 L HN 0.238 nan 8.230 nan 0.000 0.504 68 K N 2.929 123.284 120.400 -0.076 0.000 2.588 68 K HA 0.385 4.671 4.320 -0.057 0.000 0.250 68 K C -2.667 173.867 176.600 -0.111 0.000 0.972 68 K CA -1.708 54.536 56.287 -0.071 0.000 0.821 68 K CB 2.068 34.551 32.500 -0.028 0.000 1.249 68 K HN 0.172 nan 8.250 nan 0.000 0.442 69 P HA 0.057 nan 4.420 nan 0.000 0.265 69 P C 0.101 177.357 177.300 -0.074 0.000 1.193 69 P CA 0.080 63.106 63.100 -0.123 0.000 0.765 69 P CB 0.323 31.966 31.700 -0.095 0.000 0.823 70 I N 0.121 120.653 120.570 -0.064 0.000 4.670 70 I HA 0.554 4.690 4.170 -0.057 0.000 0.339 70 I C 0.357 176.453 176.117 -0.035 0.000 1.310 70 I CA -0.182 61.092 61.300 -0.042 0.000 1.288 70 I CB 0.862 38.841 38.000 -0.035 0.000 1.427 70 I HN 0.380 nan 8.210 nan 0.000 0.494 71 G N 1.231 110.010 108.800 -0.034 0.000 2.442 71 G HA2 0.511 4.436 3.960 -0.057 0.000 0.296 71 G HA3 0.511 4.436 3.960 -0.057 0.000 0.296 71 G C -1.319 173.571 174.900 -0.016 0.000 1.564 71 G CA 0.179 45.263 45.100 -0.027 0.000 0.828 71 G HN 0.392 nan 8.290 nan 0.000 0.571 72 S N -0.854 114.836 115.700 -0.017 0.000 2.685 72 S HA 1.000 5.436 4.470 -0.057 0.000 0.282 72 S C -0.003 174.590 174.600 -0.012 0.000 1.159 72 S CA 0.037 58.234 58.200 -0.005 0.000 0.833 72 S CB 1.987 65.192 63.200 0.009 0.000 1.151 72 S HN 2.487 nan 8.310 nan 0.000 0.485 73 G N -0.864 107.932 108.800 -0.006 0.000 2.488 73 G HA2 0.641 4.566 3.960 -0.057 0.000 0.301 73 G HA3 0.641 4.566 3.960 -0.057 0.000 0.301 73 G C 0.189 175.089 174.900 -0.000 0.000 1.339 73 G CA -0.153 44.947 45.100 -0.000 0.000 0.803 73 G HN 1.391 nan 8.290 nan 0.000 0.482 74 A N -0.917 121.910 122.820 0.011 0.000 2.206 74 A HA 0.204 4.490 4.320 -0.057 0.000 0.211 74 A C 1.692 179.195 177.584 -0.135 0.000 1.158 74 A CA 1.538 53.575 52.037 0.000 0.000 0.761 74 A CB -0.099 18.934 19.000 0.056 0.000 0.801 74 A HN 0.384 nan 8.150 nan 0.000 0.473 75 Q N -1.170 118.517 119.800 -0.188 0.000 2.280 75 Q HA 0.325 4.631 4.340 -0.057 0.000 0.228 75 Q C 0.719 176.544 176.000 -0.292 0.000 0.857 75 Q CA 0.918 56.514 55.803 -0.345 0.000 0.939 75 Q CB 1.059 29.656 28.738 -0.235 0.000 1.114 75 Q HN 0.591 nan 8.270 nan 0.000 0.514 76 G N 0.444 109.134 108.800 -0.183 0.000 2.313 76 G HA2 0.372 4.297 3.960 -0.057 0.000 0.296 76 G HA3 0.372 4.297 3.960 -0.057 0.000 0.296 76 G C -1.800 173.065 174.900 -0.058 0.000 1.356 76 G CA -0.806 44.202 45.100 -0.153 0.000 0.833 76 G HN -0.059 nan 8.290 nan 0.000 0.552 77 I N 0.514 121.087 120.570 0.005 0.000 2.404 77 I HA 0.611 4.747 4.170 -0.057 0.000 0.293 77 I C 0.244 176.473 176.117 0.186 0.000 0.992 77 I CA -1.485 59.884 61.300 0.115 0.000 1.149 77 I CB 1.043 39.197 38.000 0.257 0.000 1.315 77 I HN 0.282 nan 8.210 nan 0.000 0.446 78 V N 4.895 124.859 119.914 0.083 0.000 2.581 78 V HA 0.552 4.637 4.120 -0.057 0.000 0.303 78 V C -0.228 175.843 176.094 -0.038 0.000 1.041 78 V CA -0.364 61.970 62.300 0.056 0.000 0.907 78 V CB 2.110 33.939 31.823 0.010 0.000 0.994 78 V HN 0.866 nan 8.190 nan 0.000 0.442 79 C N 2.930 122.191 119.300 -0.066 0.000 2.712 79 C HA 0.874 5.300 4.460 -0.057 0.000 0.308 79 C C 0.517 175.467 174.990 -0.066 0.000 1.201 79 C CA -0.760 58.161 59.018 -0.162 0.000 1.554 79 C CB 1.525 29.026 27.740 -0.400 0.000 2.117 79 C HN 1.030 nan 8.230 nan 0.000 0.480 80 A N 1.714 124.504 122.820 -0.051 0.000 2.293 80 A HA 0.968 5.254 4.320 -0.057 0.000 0.302 80 A C -0.223 177.377 177.584 0.026 0.000 1.119 80 A CA 0.164 52.200 52.037 -0.002 0.000 0.823 80 A CB 0.743 19.747 19.000 0.006 0.000 1.097 80 A HN 1.838 nan 8.150 nan 0.000 0.491 81 A N -0.098 122.769 122.820 0.078 0.000 2.586 81 A HA 0.552 4.838 4.320 -0.057 0.000 0.291 81 A C -1.770 175.948 177.584 0.223 0.000 1.062 81 A CA -0.475 51.652 52.037 0.150 0.000 0.666 81 A CB 0.403 19.500 19.000 0.162 0.000 1.281 81 A HN 1.607 nan 8.150 nan 0.000 0.421 82 Y N 1.419 121.801 120.300 0.137 0.000 2.328 82 Y HA 0.552 5.068 4.550 -0.057 0.000 0.337 82 Y C -0.418 175.594 175.900 0.187 0.000 1.008 82 Y CA -0.790 57.386 58.100 0.127 0.000 1.129 82 Y CB 1.304 39.812 38.460 0.079 0.000 1.185 82 Y HN 0.650 nan 8.280 nan 0.000 0.476 83 D N 5.177 125.333 120.400 -0.405 0.000 2.428 83 D HA 0.269 4.874 4.640 -0.057 0.000 0.221 83 D C 0.617 176.428 176.300 -0.816 0.000 1.123 83 D CA 0.131 53.934 54.000 -0.329 0.000 0.869 83 D CB 1.232 42.031 40.800 -0.000 0.000 1.032 83 D HN 0.784 nan 8.370 nan 0.000 0.506 84 A N 3.245 125.650 122.820 -0.692 0.000 2.125 84 A HA -0.086 4.199 4.320 -0.057 0.000 0.219 84 A C 2.007 179.439 177.584 -0.254 0.000 1.156 84 A CA 0.936 52.709 52.037 -0.440 0.000 0.671 84 A CB -0.036 18.912 19.000 -0.086 0.000 0.794 84 A HN 0.490 nan 8.150 nan 0.000 0.459 85 V N -0.732 119.023 119.914 -0.265 0.000 2.535 85 V HA -0.068 4.018 4.120 -0.057 0.000 0.246 85 V C 2.152 178.170 176.094 -0.127 0.000 1.045 85 V CA 1.466 63.663 62.300 -0.171 0.000 1.058 85 V CB -0.327 31.387 31.823 -0.183 0.000 0.689 85 V HN 0.573 nan 8.190 nan 0.000 0.461 86 L N -0.300 120.836 121.223 -0.146 0.000 2.567 86 L HA 0.201 4.506 4.340 -0.057 0.000 0.225 86 L C 0.875 177.702 176.870 -0.071 0.000 1.119 86 L CA 0.404 55.197 54.840 -0.079 0.000 0.871 86 L CB -0.224 41.810 42.059 -0.041 0.000 1.036 86 L HN 0.419 nan 8.230 nan 0.000 0.459 87 D N 1.458 121.768 120.400 -0.151 0.000 2.689 87 D HA -0.251 4.354 4.640 -0.057 0.000 0.237 87 D C 0.231 176.584 176.300 0.088 0.000 1.148 87 D CA 0.737 54.739 54.000 0.002 0.000 0.656 87 D CB -0.256 40.608 40.800 0.108 0.000 1.050 87 D HN 0.323 nan 8.370 nan 0.000 0.426 88 R N 0.113 120.589 120.500 -0.040 0.000 2.739 88 R HA 0.469 4.774 4.340 -0.057 0.000 0.271 88 R C -0.851 175.498 176.300 0.081 0.000 1.010 88 R CA -0.778 55.364 56.100 0.069 0.000 0.897 88 R CB 0.987 31.308 30.300 0.035 0.000 1.236 88 R HN 0.147 nan 8.270 nan 0.000 0.466 89 N N 0.523 119.310 118.700 0.145 0.000 2.524 89 N HA 0.417 5.123 4.740 -0.057 0.000 0.283 89 N C -0.819 174.748 175.510 0.094 0.000 1.142 89 N CA -0.482 52.659 53.050 0.152 0.000 0.984 89 N CB 1.801 40.371 38.487 0.139 0.000 1.155 89 N HN 0.329 nan 8.380 nan 0.000 0.467 90 V N -2.172 117.795 119.914 0.089 0.000 3.181 90 V HA 0.929 5.014 4.120 -0.057 0.000 0.308 90 V C -1.075 175.035 176.094 0.027 0.000 1.214 90 V CA -1.151 61.182 62.300 0.054 0.000 1.053 90 V CB 1.396 33.254 31.823 0.058 0.000 1.069 90 V HN 0.671 nan 8.190 nan 0.000 0.441 91 A N 2.088 124.910 122.820 0.003 0.000 2.337 91 A HA 0.956 5.241 4.320 -0.057 0.000 0.329 91 A C -0.754 176.818 177.584 -0.020 0.000 1.146 91 A CA -0.750 51.284 52.037 -0.004 0.000 0.800 91 A CB 0.991 19.990 19.000 -0.002 0.000 1.220 91 A HN 0.969 nan 8.150 nan 0.000 0.472 92 I N 1.619 122.194 120.570 0.009 0.000 2.466 92 I HA 0.396 4.532 4.170 -0.057 0.000 0.289 92 I C -0.187 176.028 176.117 0.164 0.000 1.026 92 I CA -0.447 60.888 61.300 0.058 0.000 1.078 92 I CB 2.114 40.186 38.000 0.120 0.000 1.249 92 I HN 0.704 nan 8.210 nan 0.000 0.429 93 K N 6.752 127.200 120.400 0.079 0.000 2.292 93 K HA 0.440 4.726 4.320 -0.057 0.000 0.257 93 K C -1.000 175.513 176.600 -0.145 0.000 0.940 93 K CA -0.784 55.527 56.287 0.039 0.000 0.811 93 K CB 1.887 34.368 32.500 -0.032 0.000 1.120 93 K HN 0.519 nan 8.250 nan 0.000 0.428 94 K N 6.289 126.538 120.400 -0.253 0.000 2.240 94 K HA 0.267 4.553 4.320 -0.057 0.000 0.271 94 K C -1.010 175.268 176.600 -0.537 0.000 1.018 94 K CA -0.561 55.280 56.287 -0.744 0.000 0.874 94 K CB 0.668 32.492 32.500 -1.125 0.000 1.098 94 K HN 0.594 nan 8.250 nan 0.000 0.458 95 L N 3.450 124.336 121.223 -0.562 0.000 2.262 95 L HA 0.206 4.512 4.340 -0.057 0.000 0.288 95 L C 0.209 176.797 176.870 -0.471 0.000 1.035 95 L CA -0.626 53.961 54.840 -0.423 0.000 0.820 95 L CB 1.527 43.392 42.059 -0.323 0.000 1.204 95 L HN 0.584 nan 8.230 nan 0.000 0.424 96 S N 4.757 120.204 115.700 -0.422 0.000 2.439 96 S HA 0.272 4.707 4.470 -0.057 0.000 0.282 96 S C 0.548 174.875 174.600 -0.454 0.000 1.170 96 S CA -0.499 57.461 58.200 -0.401 0.000 1.054 96 S CB 0.076 63.095 63.200 -0.301 0.000 0.956 96 S HN 0.690 nan 8.310 nan 0.000 0.490 97 R N 3.498 123.646 120.500 -0.587 0.000 3.038 97 R HA -0.108 4.198 4.340 -0.057 0.000 0.242 97 R C -1.879 173.830 176.300 -0.984 0.000 0.866 97 R CA 0.611 56.078 56.100 -1.055 0.000 0.601 97 R CB -1.231 28.567 30.300 -0.837 0.000 1.107 97 R HN 0.642 nan 8.270 nan 0.000 0.492 98 P HA -0.191 nan 4.420 nan 0.000 0.228 98 P C 0.700 177.869 177.300 -0.218 0.000 1.151 98 P CA 1.279 64.173 63.100 -0.343 0.000 0.770 98 P CB -0.095 31.489 31.700 -0.194 0.000 0.786 99 F N 0.219 120.146 119.950 -0.037 0.000 2.797 99 F HA 0.198 4.691 4.527 -0.057 0.000 0.302 99 F C 2.303 178.111 175.800 0.014 0.000 1.130 99 F CA -0.554 57.454 58.000 0.014 0.000 1.387 99 F CB -1.661 37.404 39.000 0.108 0.000 1.107 99 F HN -0.079 nan 8.300 nan 0.000 0.577 100 Q N 2.357 122.010 119.800 -0.245 0.000 2.197 100 Q HA -0.186 4.120 4.340 -0.057 0.000 0.207 100 Q C -0.236 175.741 176.000 -0.038 0.000 0.984 100 Q CA 1.645 57.380 55.803 -0.113 0.000 0.869 100 Q CB -0.751 27.874 28.738 -0.188 0.000 0.906 100 Q HN 0.701 nan 8.270 nan 0.000 0.426 101 N N -2.232 116.413 118.700 -0.091 0.000 2.732 101 N HA 0.073 4.778 4.740 -0.057 0.000 0.259 101 N C -0.096 175.354 175.510 -0.100 0.000 1.402 101 N CA -0.777 52.222 53.050 -0.086 0.000 0.829 101 N CB 0.717 39.086 38.487 -0.196 0.000 1.495 101 N HN -0.159 nan 8.380 nan 0.000 0.511 102 Q N -0.396 119.390 119.800 -0.023 0.000 2.135 102 Q HA -0.118 4.188 4.340 -0.057 0.000 0.204 102 Q C 0.854 176.762 176.000 -0.153 0.000 0.981 102 Q CA 2.309 58.095 55.803 -0.029 0.000 0.856 102 Q CB -0.551 28.276 28.738 0.149 0.000 0.902 102 Q HN 0.788 nan 8.270 nan 0.000 0.425 103 T N 0.618 115.094 114.554 -0.129 0.000 2.569 103 T HA -0.201 4.115 4.350 -0.057 0.000 0.263 103 T C 1.663 176.311 174.700 -0.087 0.000 1.074 103 T CA 1.694 63.726 62.100 -0.114 0.000 1.176 103 T CB -0.664 68.107 68.868 -0.162 0.000 0.863 103 T HN 0.491 nan 8.240 nan 0.000 0.410 104 H N 0.614 119.571 119.070 -0.189 0.000 2.353 104 H HA -0.046 4.475 4.556 -0.057 0.000 0.298 104 H C 2.578 177.741 175.328 -0.276 0.000 1.103 104 H CA 0.745 56.668 56.048 -0.208 0.000 1.293 104 H CB -0.138 29.496 29.762 -0.213 0.000 1.372 104 H HN 0.389 nan 8.280 nan 0.000 0.501 105 A N 1.277 123.925 122.820 -0.285 0.000 1.858 105 A HA -0.192 4.093 4.320 -0.057 0.000 0.216 105 A C 2.199 179.276 177.584 -0.845 0.000 1.190 105 A CA 1.578 53.236 52.037 -0.630 0.000 0.617 105 A CB -0.424 17.875 19.000 -1.167 0.000 0.827 105 A HN 0.276 nan 8.150 nan 0.000 0.443 106 K N -0.727 119.163 120.400 -0.849 0.000 2.032 106 K HA -0.195 4.091 4.320 -0.057 0.000 0.209 106 K C 2.415 178.917 176.600 -0.163 0.000 1.048 106 K CA 1.704 57.688 56.287 -0.505 0.000 0.927 106 K CB -0.181 32.222 32.500 -0.161 0.000 0.712 106 K HN 0.445 nan 8.250 nan 0.000 0.441 107 R N 0.016 120.442 120.500 -0.124 0.000 2.070 107 R HA -0.138 4.168 4.340 -0.057 0.000 0.233 107 R C 2.204 178.484 176.300 -0.034 0.000 1.137 107 R CA 1.540 57.612 56.100 -0.046 0.000 0.945 107 R CB -0.356 29.922 30.300 -0.037 0.000 0.845 107 R HN 0.250 nan 8.270 nan 0.000 0.430 108 A N -0.006 122.778 122.820 -0.060 0.000 1.917 108 A HA -0.252 4.034 4.320 -0.057 0.000 0.219 108 A C 2.065 179.673 177.584 0.041 0.000 1.182 108 A CA 1.626 53.650 52.037 -0.022 0.000 0.633 108 A CB -0.960 18.021 19.000 -0.031 0.000 0.819 108 A HN 0.643 nan 8.150 nan 0.000 0.448 109 Y N 0.280 120.540 120.300 -0.066 0.000 2.163 109 Y HA -0.175 4.341 4.550 -0.057 0.000 0.288 109 Y C 2.529 178.436 175.900 0.011 0.000 1.136 109 Y CA 2.121 60.231 58.100 0.017 0.000 1.147 109 Y CB -0.460 38.063 38.460 0.105 0.000 0.987 109 Y HN 0.333 nan 8.280 nan 0.000 0.509 110 R N 0.566 121.040 120.500 -0.044 0.000 2.080 110 R HA -0.191 4.115 4.340 -0.057 0.000 0.236 110 R C 2.113 178.282 176.300 -0.218 0.000 1.137 110 R CA 2.315 58.334 56.100 -0.135 0.000 0.943 110 R CB -0.341 29.956 30.300 -0.006 0.000 0.846 110 R HN 0.491 nan 8.270 nan 0.000 0.431 111 E N 0.378 120.521 120.200 -0.095 0.000 2.150 111 E HA -0.195 4.120 4.350 -0.057 0.000 0.193 111 E C 2.167 178.690 176.600 -0.129 0.000 0.985 111 E CA 1.108 57.483 56.400 -0.041 0.000 0.814 111 E CB -0.106 29.683 29.700 0.148 0.000 0.752 111 E HN 0.427 nan 8.360 nan 0.000 0.466 112 L N 0.668 121.811 121.223 -0.133 0.000 2.093 112 L HA -0.155 4.151 4.340 -0.057 0.000 0.208 112 L C 2.455 179.194 176.870 -0.217 0.000 1.085 112 L CA 0.737 55.501 54.840 -0.127 0.000 0.755 112 L CB -0.185 41.826 42.059 -0.080 0.000 0.904 112 L HN 0.038 nan 8.230 nan 0.000 0.435 113 V N -0.191 119.507 119.914 -0.360 0.000 2.379 113 V HA -0.245 3.841 4.120 -0.057 0.000 0.245 113 V C 2.337 178.228 176.094 -0.339 0.000 1.044 113 V CA 1.267 63.347 62.300 -0.366 0.000 1.036 113 V CB -0.213 31.303 31.823 -0.511 0.000 0.664 113 V HN 0.324 nan 8.190 nan 0.000 0.453 114 L N -1.105 119.829 121.223 -0.483 0.000 2.046 114 L HA -0.237 4.069 4.340 -0.057 0.000 0.208 114 L C 2.490 178.974 176.870 -0.644 0.000 1.077 114 L CA 1.733 56.140 54.840 -0.723 0.000 0.747 114 L CB -0.453 40.758 42.059 -1.413 0.000 0.896 114 L HN 0.322 nan 8.230 nan 0.000 0.432 115 M N -0.562 118.757 119.600 -0.468 0.000 2.435 115 M HA -0.226 4.220 4.480 -0.057 0.000 0.262 115 M C 1.840 178.110 176.300 -0.049 0.000 1.065 115 M CA 1.677 56.918 55.300 -0.099 0.000 1.076 115 M CB -0.041 32.586 32.600 0.045 0.000 1.403 115 M HN 0.096 nan 8.290 nan 0.000 0.454 116 K N -1.755 118.579 120.400 -0.109 0.000 2.323 116 K HA 0.078 4.363 4.320 -0.057 0.000 0.197 116 K C 1.399 177.971 176.600 -0.045 0.000 1.043 116 K CA 0.398 56.651 56.287 -0.056 0.000 0.997 116 K CB 0.223 32.682 32.500 -0.068 0.000 0.807 116 K HN 0.320 nan 8.250 nan 0.000 0.497 117 C N 1.456 120.702 119.300 -0.091 0.000 2.626 117 C HA 0.134 4.559 4.460 -0.057 0.000 0.266 117 C C 0.698 175.692 174.990 0.008 0.000 1.317 117 C CA -0.713 58.270 59.018 -0.059 0.000 1.716 117 C CB -1.225 26.450 27.740 -0.108 0.000 1.819 117 C HN 0.148 nan 8.230 nan 0.000 0.578 118 V N -0.486 119.474 119.914 0.078 0.000 2.789 118 V HA 0.707 4.793 4.120 -0.057 0.000 0.311 118 V C -0.990 175.264 176.094 0.266 0.000 1.073 118 V CA -0.644 61.803 62.300 0.245 0.000 0.921 118 V CB 2.042 34.070 31.823 0.342 0.000 1.009 118 V HN 0.103 nan 8.190 nan 0.000 0.426 119 N N 1.702 120.643 118.700 0.402 0.000 2.710 119 N HA 0.373 5.078 4.740 -0.057 0.000 0.244 119 N C -1.264 174.223 175.510 -0.039 0.000 1.321 119 N CA -0.286 52.861 53.050 0.161 0.000 0.758 119 N CB 0.514 39.080 38.487 0.132 0.000 1.284 119 N HN 1.057 nan 8.380 nan 0.000 0.530 120 H N 1.206 120.143 119.070 -0.223 0.000 2.974 120 H HA 0.233 4.754 4.556 -0.058 0.000 0.366 120 H C 0.239 175.448 175.328 -0.199 0.000 1.155 120 H CA -0.423 55.389 56.048 -0.395 0.000 1.186 120 H CB 1.761 31.011 29.762 -0.853 0.000 1.799 120 H HN 0.454 nan 8.280 nan 0.000 0.541 121 K N 2.055 122.240 120.400 -0.358 0.000 2.362 121 K HA -0.027 4.259 4.320 -0.057 0.000 0.200 121 K C 0.122 176.725 176.600 0.004 0.000 1.046 121 K CA 1.592 57.797 56.287 -0.137 0.000 0.952 121 K CB 0.110 32.500 32.500 -0.185 0.000 0.753 121 K HN 0.361 nan 8.250 nan 0.000 0.466 122 N N 0.281 119.111 118.700 0.216 0.000 2.235 122 N HA 0.148 4.854 4.740 -0.057 0.000 0.209 122 N C -0.902 174.590 175.510 -0.029 0.000 1.122 122 N CA -0.252 52.823 53.050 0.043 0.000 0.845 122 N CB 0.472 38.937 38.487 -0.037 0.000 1.004 122 N HN 0.068 nan 8.380 nan 0.000 0.499 123 I N 1.036 121.618 120.570 0.021 0.000 2.608 123 I HA 0.285 4.421 4.170 -0.057 0.000 0.295 123 I C 0.176 176.298 176.117 0.009 0.000 1.049 123 I CA -1.284 60.010 61.300 -0.011 0.000 1.063 123 I CB 1.841 39.888 38.000 0.078 0.000 1.248 123 I HN 0.001 nan 8.210 nan 0.000 0.424 124 I N 5.085 125.637 120.570 -0.031 0.000 2.845 124 I HA -0.014 4.121 4.170 -0.057 0.000 0.296 124 I C 0.025 176.190 176.117 0.080 0.000 1.216 124 I CA 0.797 62.100 61.300 0.005 0.000 1.438 124 I CB 0.472 38.457 38.000 -0.024 0.000 1.342 124 I HN 0.777 nan 8.210 nan 0.000 0.577 125 S N 7.436 123.172 115.700 0.061 0.000 2.571 125 S HA 0.564 4.999 4.470 -0.057 0.000 0.284 125 S C -0.690 173.946 174.600 0.059 0.000 1.128 125 S CA -1.036 57.208 58.200 0.073 0.000 0.970 125 S CB 1.595 64.828 63.200 0.054 0.000 1.039 125 S HN 0.584 nan 8.310 nan 0.000 0.485 126 L N 2.691 123.953 121.223 0.065 0.000 2.395 126 L HA 0.311 4.617 4.340 -0.057 0.000 0.269 126 L C 0.537 177.446 176.870 0.065 0.000 1.133 126 L CA -0.730 54.147 54.840 0.061 0.000 0.812 126 L CB 0.488 42.583 42.059 0.061 0.000 1.125 126 L HN 0.614 nan 8.230 nan 0.000 0.452 127 L N 1.673 122.942 121.223 0.076 0.000 2.357 127 L HA 0.305 4.611 4.340 -0.057 0.000 0.211 127 L C 0.188 177.137 176.870 0.131 0.000 1.075 127 L CA 0.969 55.865 54.840 0.094 0.000 0.830 127 L CB -0.423 41.698 42.059 0.103 0.000 0.996 127 L HN 0.659 nan 8.230 nan 0.000 0.467 128 N N -1.923 116.868 118.700 0.151 0.000 2.745 128 N HA 0.398 5.104 4.740 -0.057 0.000 0.256 128 N C -1.863 173.764 175.510 0.196 0.000 1.268 128 N CA -0.201 52.980 53.050 0.220 0.000 0.887 128 N CB 2.177 40.885 38.487 0.369 0.000 1.575 128 N HN -0.283 nan 8.380 nan 0.000 0.496 129 V N 2.586 122.639 119.914 0.231 0.000 2.777 129 V HA 0.931 5.016 4.120 -0.057 0.000 0.306 129 V C -1.785 174.482 176.094 0.288 0.000 1.112 129 V CA -0.471 61.913 62.300 0.140 0.000 0.917 129 V CB 1.065 32.934 31.823 0.078 0.000 1.018 129 V HN 0.652 nan 8.190 nan 0.000 0.426 130 F N 2.340 122.422 119.950 0.219 0.000 2.773 130 F HA 0.875 5.368 4.527 -0.057 0.000 0.314 130 F C -0.962 175.028 175.800 0.317 0.000 1.160 130 F CA -0.406 57.746 58.000 0.253 0.000 0.920 130 F CB 1.598 40.782 39.000 0.306 0.000 1.323 130 F HN 0.613 nan 8.300 nan 0.000 0.457 131 T N 1.319 116.235 114.554 0.604 0.000 2.921 131 T HA 0.546 4.861 4.350 -0.057 0.000 0.297 131 T C -2.480 172.399 174.700 0.298 0.000 1.013 131 T CA -1.786 60.608 62.100 0.490 0.000 0.990 131 T CB 1.831 71.008 68.868 0.515 0.000 1.023 131 T HN 0.491 nan 8.240 nan 0.000 0.447 132 P HA 0.063 nan 4.420 nan 0.000 0.223 132 P C -0.104 177.015 177.300 -0.301 0.000 1.151 132 P CA 0.562 63.218 63.100 -0.740 0.000 0.787 132 P CB 0.164 31.518 31.700 -0.576 0.000 0.788 133 Q N -0.090 119.726 119.800 0.027 0.000 2.314 133 Q HA 0.122 4.427 4.340 -0.057 0.000 0.258 133 Q C 1.023 177.129 176.000 0.177 0.000 0.954 133 Q CA 0.516 56.388 55.803 0.116 0.000 0.890 133 Q CB 0.514 29.380 28.738 0.213 0.000 1.210 133 Q HN 0.084 nan 8.270 nan 0.000 0.410 134 K N 0.083 120.560 120.400 0.128 0.000 2.305 134 K HA 0.044 4.329 4.320 -0.057 0.000 0.199 134 K C 0.446 177.139 176.600 0.154 0.000 1.047 134 K CA 0.851 57.226 56.287 0.147 0.000 0.976 134 K CB 0.380 32.944 32.500 0.107 0.000 0.765 134 K HN 0.761 nan 8.250 nan 0.000 0.474 135 T N -2.628 111.973 114.554 0.079 0.000 2.883 135 T HA 0.244 4.559 4.350 -0.057 0.000 0.296 135 T C 0.581 175.083 174.700 -0.330 0.000 1.117 135 T CA -0.978 61.103 62.100 -0.031 0.000 1.006 135 T CB 1.419 70.270 68.868 -0.028 0.000 1.191 135 T HN -0.083 nan 8.240 nan 0.000 0.508 136 L N 0.963 121.803 121.223 -0.639 0.000 2.042 136 L HA 0.021 4.326 4.340 -0.057 0.000 0.210 136 L C 2.292 178.947 176.870 -0.358 0.000 1.076 136 L CA 2.095 56.396 54.840 -0.899 0.000 0.749 136 L CB -1.187 40.496 42.059 -0.627 0.000 0.893 136 L HN 0.812 nan 8.230 nan 0.000 0.432 137 E N 0.368 120.443 120.200 -0.208 0.000 2.058 137 E HA -0.222 4.094 4.350 -0.057 0.000 0.194 137 E C 2.125 178.685 176.600 -0.067 0.000 0.997 137 E CA 1.924 58.256 56.400 -0.112 0.000 0.801 137 E CB -0.311 29.347 29.700 -0.070 0.000 0.746 137 E HN 0.672 nan 8.360 nan 0.000 0.450 138 E N -0.344 119.830 120.200 -0.043 0.000 2.358 138 E HA -0.047 4.269 4.350 -0.057 0.000 0.195 138 E C 0.017 176.658 176.600 0.070 0.000 1.010 138 E CA -0.337 56.070 56.400 0.012 0.000 0.856 138 E CB -0.145 29.569 29.700 0.024 0.000 0.795 138 E HN 0.116 nan 8.360 nan 0.000 0.504 139 F N 2.179 122.045 119.950 -0.139 0.000 2.604 139 F HA -0.154 4.338 4.527 -0.057 0.000 0.393 139 F C 1.005 176.876 175.800 0.119 0.000 1.043 139 F CA 0.941 58.905 58.000 -0.060 0.000 1.227 139 F CB 0.381 39.227 39.000 -0.256 0.000 1.016 139 F HN -0.107 nan 8.300 nan 0.000 0.556 140 Q N 2.043 121.659 119.800 -0.307 0.000 2.546 140 Q HA 0.122 4.428 4.340 -0.057 0.000 0.226 140 Q C -0.789 174.931 176.000 -0.467 0.000 0.769 140 Q CA -0.048 55.603 55.803 -0.254 0.000 0.954 140 Q CB 0.847 29.527 28.738 -0.098 0.000 1.319 140 Q HN 0.560 nan 8.270 nan 0.000 0.534 141 D N 0.471 120.659 120.400 -0.353 0.000 2.457 141 D HA 0.431 5.037 4.640 -0.057 0.000 0.240 141 D C -0.932 175.255 176.300 -0.189 0.000 1.041 141 D CA -0.421 53.369 54.000 -0.351 0.000 0.861 141 D CB 2.936 43.523 40.800 -0.355 0.000 1.394 141 D HN -0.155 nan 8.370 nan 0.000 0.473 142 V N 1.747 121.476 119.914 -0.308 0.000 2.487 142 V HA 0.303 4.389 4.120 -0.057 0.000 0.298 142 V C -1.103 174.666 176.094 -0.543 0.000 1.028 142 V CA -0.726 61.476 62.300 -0.163 0.000 0.860 142 V CB 1.120 32.939 31.823 -0.006 0.000 0.991 142 V HN 0.411 nan 8.190 nan 0.000 0.427 143 Y N 4.893 124.899 120.300 -0.490 0.000 2.331 143 Y HA 0.660 5.176 4.550 -0.057 0.000 0.338 143 Y C 0.051 175.622 175.900 -0.548 0.000 0.992 143 Y CA -0.569 57.109 58.100 -0.703 0.000 1.121 143 Y CB 1.526 39.133 38.460 -1.422 0.000 1.184 143 Y HN 0.405 nan 8.280 nan 0.000 0.469 144 L N 4.371 125.465 121.223 -0.215 0.000 2.329 144 L HA 0.769 5.075 4.340 -0.057 0.000 0.279 144 L C -0.977 175.857 176.870 -0.061 0.000 1.014 144 L CA -1.148 53.628 54.840 -0.106 0.000 0.814 144 L CB 1.706 43.721 42.059 -0.074 0.000 1.257 144 L HN 0.304 nan 8.230 nan 0.000 0.424 145 V N 3.853 123.758 119.914 -0.015 0.000 2.588 145 V HA 0.616 4.702 4.120 -0.057 0.000 0.304 145 V C -0.114 175.991 176.094 0.018 0.000 1.042 145 V CA -0.501 61.787 62.300 -0.019 0.000 0.877 145 V CB 1.812 33.619 31.823 -0.026 0.000 0.996 145 V HN 0.888 nan 8.190 nan 0.000 0.425 146 M N 1.616 121.221 119.600 0.008 0.000 2.755 146 M HA 0.707 5.153 4.480 -0.057 0.000 0.273 146 M C -0.517 175.797 176.300 0.023 0.000 1.278 146 M CA -0.808 54.506 55.300 0.023 0.000 0.819 146 M CB 2.124 34.733 32.600 0.015 0.000 1.694 146 M HN 0.652 nan 8.290 nan 0.000 0.460 147 E N 1.497 121.713 120.200 0.026 0.000 2.415 147 E HA 0.205 4.521 4.350 -0.057 0.000 0.263 147 E C -1.246 175.366 176.600 0.019 0.000 0.995 147 E CA -0.565 55.850 56.400 0.026 0.000 0.915 147 E CB 0.830 30.543 29.700 0.022 0.000 0.951 147 E HN 0.656 nan 8.360 nan 0.000 0.449 148 L N 5.599 126.839 121.223 0.027 0.000 2.418 148 L HA 0.137 4.443 4.340 -0.057 0.000 0.274 148 L C -0.482 176.397 176.870 0.014 0.000 1.135 148 L CA 0.297 55.150 54.840 0.022 0.000 0.870 148 L CB 0.496 42.577 42.059 0.036 0.000 1.154 148 L HN 0.673 nan 8.230 nan 0.000 0.462 149 M N 3.293 122.894 119.600 0.002 0.000 2.471 149 M HA 0.255 4.700 4.480 -0.057 0.000 0.309 149 M C 0.617 176.915 176.300 -0.005 0.000 1.186 149 M CA -0.304 54.993 55.300 -0.005 0.000 1.008 149 M CB 0.950 33.539 32.600 -0.018 0.000 1.551 149 M HN 0.520 nan 8.290 nan 0.000 0.477 150 D N 0.297 120.693 120.400 -0.007 0.000 2.301 150 D HA 0.359 4.965 4.640 -0.057 0.000 0.206 150 D C 0.110 176.403 176.300 -0.012 0.000 0.979 150 D CA 0.603 54.599 54.000 -0.006 0.000 0.874 150 D CB 0.707 41.506 40.800 -0.002 0.000 0.968 150 D HN 0.597 nan 8.370 nan 0.000 0.510 151 A N 0.641 123.450 122.820 -0.018 0.000 2.597 151 A HA 0.445 4.731 4.320 -0.057 0.000 0.292 151 A C -1.109 176.456 177.584 -0.032 0.000 1.057 151 A CA -0.891 51.132 52.037 -0.022 0.000 0.674 151 A CB 1.128 20.118 19.000 -0.018 0.000 1.278 151 A HN 0.079 nan 8.150 nan 0.000 0.416 152 N N -0.306 118.373 118.700 -0.035 0.000 2.447 152 N HA 0.439 5.145 4.740 -0.057 0.000 0.271 152 N C 0.362 175.844 175.510 -0.048 0.000 1.226 152 N CA -0.689 52.333 53.050 -0.047 0.000 0.980 152 N CB 0.375 38.833 38.487 -0.048 0.000 1.206 152 N HN 0.483 nan 8.380 nan 0.000 0.558 153 L N 0.070 121.254 121.223 -0.065 0.000 2.291 153 L HA 0.076 4.382 4.340 -0.057 0.000 0.214 153 L C 1.745 178.589 176.870 -0.043 0.000 1.120 153 L CA 1.018 55.819 54.840 -0.064 0.000 0.799 153 L CB -0.546 41.454 42.059 -0.098 0.000 0.925 153 L HN 0.755 nan 8.230 nan 0.000 0.446 154 C N -1.008 118.270 119.300 -0.037 0.000 2.429 154 C HA -0.194 4.232 4.460 -0.057 0.000 0.277 154 C C 2.667 177.657 174.990 0.000 0.000 1.262 154 C CA 0.759 59.771 59.018 -0.009 0.000 1.733 154 C CB -0.902 26.835 27.740 -0.004 0.000 2.010 154 C HN 0.581 nan 8.230 nan 0.000 0.483 155 Q N 0.110 119.905 119.800 -0.009 0.000 2.124 155 Q HA -0.137 4.169 4.340 -0.057 0.000 0.202 155 Q C 2.317 178.319 176.000 0.002 0.000 0.977 155 Q CA 1.403 57.202 55.803 -0.006 0.000 0.850 155 Q CB -0.209 28.521 28.738 -0.013 0.000 0.901 155 Q HN 0.595 nan 8.270 nan 0.000 0.429 156 V N 0.817 120.730 119.914 -0.001 0.000 2.427 156 V HA -0.235 3.851 4.120 -0.057 0.000 0.248 156 V C 2.056 178.171 176.094 0.034 0.000 1.051 156 V CA 1.410 63.714 62.300 0.008 0.000 1.048 156 V CB -0.378 31.439 31.823 -0.009 0.000 0.666 156 V HN 0.346 nan 8.190 nan 0.000 0.456 157 I N -0.404 120.187 120.570 0.035 0.000 2.361 157 I HA -0.284 3.852 4.170 -0.057 0.000 0.251 157 I C 2.556 178.778 176.117 0.176 0.000 1.133 157 I CA 1.444 62.788 61.300 0.073 0.000 1.413 157 I CB -0.240 37.788 38.000 0.047 0.000 1.073 157 I HN 0.348 nan 8.210 nan 0.000 0.424 158 Q N 0.397 120.251 119.800 0.091 0.000 2.437 158 Q HA -0.052 4.254 4.340 -0.057 0.000 0.210 158 Q C 0.615 176.600 176.000 -0.025 0.000 0.972 158 Q CA 0.588 56.414 55.803 0.038 0.000 0.903 158 Q CB 0.060 28.796 28.738 -0.003 0.000 0.967 158 Q HN 0.549 nan 8.270 nan 0.000 0.486 159 M N -1.465 118.158 119.600 0.039 0.000 2.654 159 M HA 0.436 4.882 4.480 -0.057 0.000 0.310 159 M C -0.550 175.806 176.300 0.093 0.000 1.211 159 M CA -0.701 54.604 55.300 0.009 0.000 0.947 159 M CB 1.374 33.980 32.600 0.010 0.000 1.647 159 M HN -0.280 nan 8.290 nan 0.000 0.481 160 E N 1.484 121.701 120.200 0.028 0.000 2.259 160 E HA 0.490 4.806 4.350 -0.057 0.000 0.281 160 E C -1.605 175.029 176.600 0.057 0.000 1.037 160 E CA -0.284 56.161 56.400 0.075 0.000 0.854 160 E CB 0.987 30.699 29.700 0.019 0.000 1.051 160 E HN 0.535 nan 8.360 nan 0.000 0.409 161 L N 3.644 124.899 121.223 0.053 0.000 2.362 161 L HA 0.333 4.639 4.340 -0.057 0.000 0.271 161 L C -0.211 176.658 176.870 -0.001 0.000 1.002 161 L CA -1.060 53.800 54.840 0.032 0.000 0.818 161 L CB 1.866 43.950 42.059 0.042 0.000 1.298 161 L HN 0.644 nan 8.230 nan 0.000 0.420 162 D N -1.240 119.174 120.400 0.023 0.000 2.384 162 D HA 0.017 4.622 4.640 -0.057 0.000 0.244 162 D C 0.871 177.193 176.300 0.037 0.000 1.251 162 D CA -0.340 53.672 54.000 0.019 0.000 0.961 162 D CB 0.678 41.532 40.800 0.090 0.000 1.116 162 D HN 0.410 nan 8.370 nan 0.000 0.484 163 H N -0.793 118.406 119.070 0.215 0.000 2.423 163 H HA -0.098 4.428 4.556 -0.050 0.000 0.297 163 H C 1.680 177.120 175.328 0.187 0.000 1.075 163 H CA 1.471 57.663 56.048 0.240 0.000 1.342 163 H CB 0.056 29.960 29.762 0.236 0.000 1.395 163 H HN 0.724 nan 8.280 nan 0.000 0.530 164 E N 1.289 121.688 120.200 0.332 0.000 2.077 164 E HA -0.162 4.154 4.350 -0.057 0.000 0.193 164 E C 2.150 178.945 176.600 0.324 0.000 0.989 164 E CA 0.810 57.437 56.400 0.379 0.000 0.800 164 E CB 0.186 30.075 29.700 0.316 0.000 0.746 164 E HN 0.369 nan 8.360 nan 0.000 0.452 165 R N -0.204 120.414 120.500 0.196 0.000 2.075 165 R HA -0.019 4.287 4.340 -0.057 0.000 0.226 165 R C 2.531 178.899 176.300 0.113 0.000 1.114 165 R CA 1.262 57.440 56.100 0.129 0.000 0.972 165 R CB -0.290 30.064 30.300 0.090 0.000 0.869 165 R HN 0.311 nan 8.270 nan 0.000 0.437 166 M N 1.056 120.740 119.600 0.141 0.000 2.086 166 M HA -0.182 4.264 4.480 -0.057 0.000 0.261 166 M C 2.256 178.657 176.300 0.167 0.000 1.067 166 M CA 2.222 57.612 55.300 0.150 0.000 1.116 166 M CB -0.044 32.687 32.600 0.219 0.000 1.348 166 M HN 0.146 nan 8.290 nan 0.000 0.407 167 S N -0.653 115.146 115.700 0.166 0.000 2.402 167 S HA -0.209 4.227 4.470 -0.057 0.000 0.229 167 S C 1.879 176.527 174.600 0.080 0.000 1.021 167 S CA 1.051 59.303 58.200 0.086 0.000 0.974 167 S CB -1.074 61.992 63.200 -0.224 0.000 0.800 167 S HN 0.687 nan 8.310 nan 0.000 0.484 168 Y N 2.488 122.625 120.300 -0.273 0.000 2.200 168 Y HA 0.108 4.622 4.550 -0.060 0.000 0.290 168 Y C 1.984 177.704 175.900 -0.301 0.000 1.137 168 Y CA 0.898 58.527 58.100 -0.786 0.000 1.163 168 Y CB -0.618 37.184 38.460 -1.097 0.000 0.988 168 Y HN 0.215 nan 8.280 nan 0.000 0.518 169 L N -1.050 120.025 121.223 -0.247 0.000 1.989 169 L HA -0.276 4.030 4.340 -0.057 0.000 0.211 169 L C 2.360 179.117 176.870 -0.187 0.000 1.071 169 L CA 0.934 55.626 54.840 -0.247 0.000 0.749 169 L CB -0.873 41.119 42.059 -0.111 0.000 0.890 169 L HN 0.226 nan 8.230 nan 0.000 0.431 170 L N -0.819 120.369 121.223 -0.058 0.000 2.042 170 L HA -0.273 4.033 4.340 -0.057 0.000 0.210 170 L C 2.496 179.358 176.870 -0.014 0.000 1.076 170 L CA 1.848 56.683 54.840 -0.008 0.000 0.749 170 L CB -1.463 40.661 42.059 0.108 0.000 0.893 170 L HN 0.287 nan 8.230 nan 0.000 0.432 171 Y N 0.698 120.929 120.300 -0.115 0.000 2.207 171 Y HA -0.276 4.241 4.550 -0.055 0.000 0.287 171 Y C 2.615 178.409 175.900 -0.176 0.000 1.156 171 Y CA 1.804 59.852 58.100 -0.086 0.000 1.182 171 Y CB -0.184 38.247 38.460 -0.048 0.000 0.979 171 Y HN 0.332 nan 8.280 nan 0.000 0.521 172 Q N -0.602 118.921 119.800 -0.462 0.000 2.123 172 Q HA -0.148 4.158 4.340 -0.057 0.000 0.199 172 Q C 2.351 178.124 176.000 -0.377 0.000 0.966 172 Q CA 1.686 57.179 55.803 -0.517 0.000 0.845 172 Q CB -0.143 28.297 28.738 -0.497 0.000 0.907 172 Q HN 0.549 nan 8.270 nan 0.000 0.439 173 M N 0.254 119.683 119.600 -0.285 0.000 2.117 173 M HA -0.195 4.251 4.480 -0.057 0.000 0.262 173 M C 2.070 178.227 176.300 -0.237 0.000 1.065 173 M CA 1.457 56.617 55.300 -0.233 0.000 1.114 173 M CB -0.242 32.253 32.600 -0.175 0.000 1.361 173 M HN 0.222 nan 8.290 nan 0.000 0.408 174 L N -0.944 120.149 121.223 -0.218 0.000 2.046 174 L HA -0.238 4.068 4.340 -0.057 0.000 0.208 174 L C 2.564 179.282 176.870 -0.253 0.000 1.077 174 L CA 0.971 55.704 54.840 -0.178 0.000 0.747 174 L CB -0.674 41.339 42.059 -0.077 0.000 0.896 174 L HN 0.434 nan 8.230 nan 0.000 0.432 175 C N -0.162 118.902 119.300 -0.394 0.000 2.440 175 C HA -0.061 4.364 4.460 -0.057 0.000 0.278 175 C C 2.881 177.573 174.990 -0.498 0.000 1.295 175 C CA 0.768 59.538 59.018 -0.414 0.000 1.738 175 C CB -1.486 25.962 27.740 -0.487 0.000 1.987 175 C HN 0.699 nan 8.230 nan 0.000 0.492 176 G N 0.586 109.107 108.800 -0.464 0.000 2.404 176 G HA2 -0.132 3.794 3.960 -0.057 0.000 0.215 176 G HA3 -0.132 3.794 3.960 -0.057 0.000 0.215 176 G C 1.465 176.178 174.900 -0.312 0.000 1.174 176 G CA 0.665 45.495 45.100 -0.449 0.000 0.780 176 G HN 0.512 nan 8.290 nan 0.000 0.537 177 I N 0.372 120.759 120.570 -0.304 0.000 2.264 177 I HA -0.162 3.973 4.170 -0.057 0.000 0.248 177 I C 2.753 178.552 176.117 -0.531 0.000 1.111 177 I CA 1.131 62.198 61.300 -0.389 0.000 1.382 177 I CB -0.125 37.678 38.000 -0.330 0.000 1.060 177 I HN 0.080 nan 8.210 nan 0.000 0.418 178 K N 0.219 120.434 120.400 -0.308 0.000 2.097 178 K HA -0.260 4.025 4.320 -0.057 0.000 0.206 178 K C 2.199 178.753 176.600 -0.077 0.000 1.049 178 K CA 1.706 57.905 56.287 -0.145 0.000 0.933 178 K CB -0.214 32.252 32.500 -0.058 0.000 0.717 178 K HN 0.337 nan 8.250 nan 0.000 0.442 179 H N 0.806 119.735 119.070 -0.235 0.000 2.353 179 H HA -0.017 4.504 4.556 -0.058 0.000 0.300 179 H C 2.036 177.333 175.328 -0.052 0.000 1.090 179 H CA 1.725 57.682 56.048 -0.152 0.000 1.327 179 H CB -0.129 29.445 29.762 -0.312 0.000 1.383 179 H HN 0.081 nan 8.280 nan 0.000 0.508 180 L N -0.829 120.366 121.223 -0.046 0.000 2.017 180 L HA -0.213 4.093 4.340 -0.057 0.000 0.208 180 L C 2.373 179.287 176.870 0.073 0.000 1.073 180 L CA 1.709 56.561 54.840 0.019 0.000 0.745 180 L CB -0.634 41.464 42.059 0.066 0.000 0.894 180 L HN 0.510 nan 8.230 nan 0.000 0.432 181 H N -0.767 118.320 119.070 0.028 0.000 2.352 181 H HA -0.167 4.354 4.556 -0.058 0.000 0.299 181 H C 2.574 177.903 175.328 0.001 0.000 1.097 181 H CA 1.285 57.355 56.048 0.036 0.000 1.311 181 H CB 0.057 29.848 29.762 0.049 0.000 1.377 181 H HN 0.421 nan 8.280 nan 0.000 0.504 182 S N 0.700 116.450 115.700 0.083 0.000 2.419 182 S HA -0.088 4.348 4.470 -0.057 0.000 0.233 182 S C 2.031 176.609 174.600 -0.037 0.000 1.016 182 S CA 0.756 58.960 58.200 0.008 0.000 0.974 182 S CB -0.064 63.110 63.200 -0.042 0.000 0.786 182 S HN 0.423 nan 8.310 nan 0.000 0.492 183 A N 0.333 123.111 122.820 -0.070 0.000 2.337 183 A HA 0.612 4.897 4.320 -0.057 0.000 0.227 183 A C 1.575 179.160 177.584 0.001 0.000 1.259 183 A CA 0.313 52.313 52.037 -0.062 0.000 0.870 183 A CB -1.145 17.792 19.000 -0.105 0.000 0.927 183 A HN 1.536 nan 8.150 nan 0.000 0.497 184 G N -0.619 108.205 108.800 0.041 0.000 2.143 184 G HA2 -0.230 3.696 3.960 -0.057 0.000 0.248 184 G HA3 -0.230 3.696 3.960 -0.057 0.000 0.248 184 G C 0.004 174.959 174.900 0.092 0.000 0.991 184 G CA 0.400 45.534 45.100 0.057 0.000 0.689 184 G HN 0.535 nan 8.290 nan 0.000 0.522 185 I N 1.280 121.929 120.570 0.132 0.000 2.328 185 I HA 0.436 4.572 4.170 -0.057 0.000 0.287 185 I C 0.456 176.744 176.117 0.286 0.000 1.012 185 I CA -0.784 60.621 61.300 0.175 0.000 1.195 185 I CB 1.158 39.264 38.000 0.177 0.000 1.350 185 I HN -0.028 nan 8.210 nan 0.000 0.464 186 I N 5.678 126.411 120.570 0.272 0.000 2.321 186 I HA 0.153 4.289 4.170 -0.057 0.000 0.291 186 I C 1.309 177.585 176.117 0.266 0.000 0.998 186 I CA -0.465 61.035 61.300 0.334 0.000 1.227 186 I CB 1.252 39.431 38.000 0.300 0.000 1.368 186 I HN 0.686 nan 8.210 nan 0.000 0.466 187 H N 7.024 126.204 119.070 0.184 0.000 2.261 187 H HA -0.044 4.478 4.556 -0.057 0.000 0.301 187 H C 1.137 176.494 175.328 0.049 0.000 1.067 187 H CA 2.037 58.146 56.048 0.101 0.000 1.297 187 H CB 0.421 30.218 29.762 0.058 0.000 1.377 187 H HN 0.601 nan 8.280 nan 0.000 0.492 188 R N -0.973 119.686 120.500 0.265 0.000 3.884 188 R HA -0.185 4.120 4.340 -0.057 0.000 0.464 188 R C -0.354 176.063 176.300 0.195 0.000 0.963 188 R CA 1.279 57.446 56.100 0.111 0.000 1.408 188 R CB -1.294 28.944 30.300 -0.104 0.000 2.054 188 R HN 0.332 nan 8.270 nan 0.000 0.522 189 D N 0.094 120.740 120.400 0.410 0.000 2.908 189 D HA 0.250 4.856 4.640 -0.057 0.000 0.361 189 D C -0.633 175.812 176.300 0.242 0.000 1.416 189 D CA -0.222 53.963 54.000 0.308 0.000 0.796 189 D CB 0.388 41.319 40.800 0.218 0.000 1.185 189 D HN 0.092 nan 8.370 nan 0.000 0.451 190 L N 1.683 122.899 121.223 -0.011 0.000 2.453 190 L HA 0.220 4.526 4.340 -0.057 0.000 0.272 190 L C 0.624 177.394 176.870 -0.167 0.000 1.182 190 L CA 0.558 55.223 54.840 -0.292 0.000 0.858 190 L CB 0.423 42.279 42.059 -0.339 0.000 1.120 190 L HN 0.103 nan 8.230 nan 0.000 0.474 191 K N 2.391 122.629 120.400 -0.270 0.000 2.551 191 K HA 0.457 4.743 4.320 -0.057 0.000 0.269 191 K C -2.764 173.577 176.600 -0.431 0.000 0.949 191 K CA -1.687 54.301 56.287 -0.499 0.000 0.849 191 K CB 1.838 34.165 32.500 -0.288 0.000 1.411 191 K HN -0.026 nan 8.250 nan 0.000 0.432 192 P HA -0.187 nan 4.420 nan 0.000 0.218 192 P C 1.235 178.431 177.300 -0.173 0.000 1.149 192 P CA 1.471 64.398 63.100 -0.288 0.000 0.817 192 P CB 0.124 31.682 31.700 -0.237 0.000 0.785 193 S N -1.551 114.064 115.700 -0.142 0.000 2.447 193 S HA -0.063 4.373 4.470 -0.057 0.000 0.233 193 S C 1.546 176.095 174.600 -0.086 0.000 1.006 193 S CA 0.864 59.014 58.200 -0.084 0.000 0.957 193 S CB -1.018 62.153 63.200 -0.049 0.000 0.773 193 S HN 0.060 nan 8.310 nan 0.000 0.507 194 N N 0.979 119.614 118.700 -0.107 0.000 2.276 194 N HA 0.402 5.108 4.740 -0.057 0.000 0.212 194 N C -0.668 174.770 175.510 -0.120 0.000 1.127 194 N CA 0.119 53.111 53.050 -0.097 0.000 0.834 194 N CB 0.319 38.762 38.487 -0.074 0.000 1.014 194 N HN 0.518 nan 8.380 nan 0.000 0.491 195 I N 0.790 121.283 120.570 -0.129 0.000 2.465 195 I HA 0.319 4.454 4.170 -0.057 0.000 0.291 195 I C -0.233 175.822 176.117 -0.104 0.000 1.014 195 I CA -1.117 60.103 61.300 -0.133 0.000 1.093 195 I CB 2.138 40.042 38.000 -0.160 0.000 1.267 195 I HN -0.287 nan 8.210 nan 0.000 0.431 196 V N 4.550 124.408 119.914 -0.094 0.000 2.960 196 V HA 0.892 4.977 4.120 -0.057 0.000 0.315 196 V C -0.292 175.759 176.094 -0.071 0.000 1.087 196 V CA -0.709 61.548 62.300 -0.072 0.000 0.982 196 V CB 1.741 33.530 31.823 -0.057 0.000 1.039 196 V HN 0.589 nan 8.190 nan 0.000 0.437 197 V N -0.506 119.376 119.914 -0.054 0.000 3.160 197 V HA 0.771 4.857 4.120 -0.057 0.000 0.310 197 V C -0.735 175.343 176.094 -0.027 0.000 1.181 197 V CA -0.884 61.388 62.300 -0.047 0.000 1.047 197 V CB 2.127 33.922 31.823 -0.046 0.000 1.068 197 V HN 1.041 nan 8.190 nan 0.000 0.441 198 K N 0.185 120.575 120.400 -0.016 0.000 2.346 198 K HA 0.575 4.860 4.320 -0.057 0.000 0.238 198 K C 0.955 177.558 176.600 0.005 0.000 1.039 198 K CA -0.379 55.906 56.287 -0.002 0.000 0.861 198 K CB 2.059 34.561 32.500 0.004 0.000 1.278 198 K HN 0.711 nan 8.250 nan 0.000 0.460 199 S N 1.390 117.095 115.700 0.009 0.000 2.399 199 S HA -0.151 4.285 4.470 -0.057 0.000 0.231 199 S C 1.038 175.649 174.600 0.018 0.000 1.022 199 S CA 1.766 59.973 58.200 0.011 0.000 0.983 199 S CB -0.275 62.930 63.200 0.009 0.000 0.803 199 S HN 0.724 nan 8.310 nan 0.000 0.480 200 D N -0.105 120.308 120.400 0.022 0.000 2.338 200 D HA 0.056 4.661 4.640 -0.057 0.000 0.239 200 D C 0.656 176.990 176.300 0.057 0.000 1.095 200 D CA -0.028 53.989 54.000 0.029 0.000 0.888 200 D CB -0.862 39.955 40.800 0.028 0.000 0.899 200 D HN 0.291 nan 8.370 nan 0.000 0.525 201 C N -0.052 119.284 119.300 0.059 0.000 4.741 201 C HA -0.178 4.248 4.460 -0.057 0.000 0.252 201 C C 0.765 175.813 174.990 0.096 0.000 1.314 201 C CA 0.958 60.034 59.018 0.096 0.000 1.567 201 C CB -2.765 25.075 27.740 0.166 0.000 1.662 201 C HN 0.684 nan 8.230 nan 0.000 0.684 202 T N -0.429 114.164 114.554 0.064 0.000 2.913 202 T HA 0.536 4.851 4.350 -0.057 0.000 0.297 202 T C -0.432 174.224 174.700 -0.074 0.000 1.029 202 T CA -0.302 61.798 62.100 0.000 0.000 1.104 202 T CB 2.120 71.002 68.868 0.024 0.000 0.964 202 T HN 0.796 nan 8.240 nan 0.000 0.532 203 L N 0.862 122.003 121.223 -0.138 0.000 2.388 203 L HA 0.710 5.015 4.340 -0.057 0.000 0.264 203 L C -1.114 175.681 176.870 -0.126 0.000 0.998 203 L CA -0.935 53.819 54.840 -0.143 0.000 0.817 203 L CB 1.915 43.852 42.059 -0.202 0.000 1.338 203 L HN 0.718 nan 8.230 nan 0.000 0.414 204 K N 5.303 125.636 120.400 -0.111 0.000 2.482 204 K HA 0.519 4.804 4.320 -0.057 0.000 0.251 204 K C -1.370 175.154 176.600 -0.126 0.000 0.936 204 K CA -0.620 55.605 56.287 -0.102 0.000 0.791 204 K CB 2.698 35.156 32.500 -0.071 0.000 1.213 204 K HN 0.493 nan 8.250 nan 0.000 0.428 205 I N 3.988 124.469 120.570 -0.148 0.000 2.365 205 I HA 0.091 4.227 4.170 -0.057 0.000 0.291 205 I C 1.092 177.095 176.117 -0.190 0.000 1.004 205 I CA -0.283 60.910 61.300 -0.179 0.000 1.311 205 I CB 0.901 38.776 38.000 -0.209 0.000 1.401 205 I HN 0.515 nan 8.210 nan 0.000 0.491 206 L N 4.278 125.395 121.223 -0.177 0.000 2.477 206 L HA 0.123 4.429 4.340 -0.057 0.000 0.220 206 L C 0.425 177.133 176.870 -0.270 0.000 1.106 206 L CA 0.269 55.002 54.840 -0.179 0.000 0.851 206 L CB -0.322 41.671 42.059 -0.110 0.000 0.994 206 L HN 0.693 nan 8.230 nan 0.000 0.462 207 D N -1.817 118.401 120.400 -0.302 0.000 2.566 207 D HA 0.175 4.781 4.640 -0.057 0.000 0.254 207 D C -0.228 175.685 176.300 -0.645 0.000 1.090 207 D CA -0.600 53.184 54.000 -0.360 0.000 1.034 207 D CB 1.338 42.080 40.800 -0.096 0.000 1.434 207 D HN -0.121 nan 8.370 nan 0.000 0.509 208 F N -0.286 119.579 119.950 -0.142 0.000 2.639 208 F HA 0.457 4.949 4.527 -0.057 0.000 0.302 208 F C 1.630 177.040 175.800 -0.649 0.000 1.097 208 F CA 0.474 58.308 58.000 -0.277 0.000 1.294 208 F CB 0.600 39.528 39.000 -0.121 0.000 1.027 208 F HN 0.807 nan 8.300 nan 0.000 0.550 209 G N 0.885 109.177 108.800 -0.846 0.000 2.584 209 G HA2 -0.245 3.681 3.960 -0.057 0.000 0.229 209 G HA3 -0.245 3.681 3.960 -0.057 0.000 0.229 209 G C -0.442 174.349 174.900 -0.182 0.000 1.320 209 G CA -0.738 43.953 45.100 -0.683 0.000 0.891 209 G HN 0.118 nan 8.290 nan 0.000 0.573 210 L N 0.752 121.925 121.223 -0.084 0.000 2.418 210 L HA 0.619 4.925 4.340 -0.057 0.000 0.265 210 L C 1.363 178.246 176.870 0.021 0.000 1.143 210 L CA -0.271 54.564 54.840 -0.009 0.000 0.809 210 L CB 0.784 42.846 42.059 0.006 0.000 1.124 210 L HN 1.149 nan 8.230 nan 0.000 0.456 218 F N 2.184 122.115 119.950 -0.031 0.000 2.375 218 F HA 0.837 5.329 4.527 -0.057 0.000 0.333 218 F C -0.032 175.723 175.800 -0.076 0.000 1.104 218 F CA -0.485 57.487 58.000 -0.047 0.000 1.149 218 F CB 1.181 40.157 39.000 -0.040 0.000 1.190 218 F HN 0.736 nan 8.300 nan 0.000 0.533 219 M N 5.806 124.755 119.600 -1.086 0.000 2.578 219 M HA 0.291 4.737 4.480 -0.057 0.000 0.276 219 M C -0.851 174.763 176.300 -1.142 0.000 1.245 219 M CA -0.467 54.268 55.300 -0.942 0.000 0.871 219 M CB 2.773 35.088 32.600 -0.474 0.000 1.722 219 M HN 0.634 nan 8.290 nan 0.000 0.473 220 M N 1.134 120.302 119.600 -0.720 0.000 2.771 220 M HA 0.183 4.629 4.480 -0.057 0.000 0.341 220 M C -0.176 175.960 176.300 -0.273 0.000 1.226 220 M CA -0.061 54.976 55.300 -0.439 0.000 0.955 220 M CB 0.198 32.639 32.600 -0.264 0.000 1.318 220 M HN 0.574 nan 8.290 nan 0.000 0.514 221 T N 1.982 116.379 114.554 -0.262 0.000 2.926 221 T HA 0.074 4.389 4.350 -0.057 0.000 0.307 221 T C -1.367 173.181 174.700 -0.253 0.000 1.059 221 T CA -0.572 61.410 62.100 -0.195 0.000 1.122 221 T CB 0.789 69.591 68.868 -0.111 0.000 0.972 221 T HN 0.188 nan 8.240 nan 0.000 0.545 222 P HA 0.039 nan 4.420 nan 0.000 0.225 222 P C -0.657 176.131 177.300 -0.853 0.000 1.148 222 P CA 1.016 63.712 63.100 -0.675 0.000 0.779 222 P CB 0.144 31.289 31.700 -0.925 0.000 0.780 223 Y N -2.610 117.670 120.300 -0.034 0.000 2.462 223 Y HA 0.406 4.921 4.550 -0.057 0.000 0.346 223 Y C 0.583 176.460 175.900 -0.038 0.000 0.976 223 Y CA -1.519 56.564 58.100 -0.028 0.000 1.044 223 Y CB 1.325 39.772 38.460 -0.021 0.000 1.230 223 Y HN -0.390 nan 8.280 nan 0.000 0.455 224 V N 2.693 122.681 119.914 0.124 0.000 3.641 224 V HA 0.368 4.454 4.120 -0.057 0.000 0.286 224 V C -0.332 175.772 176.094 0.017 0.000 1.027 224 V CA -0.412 61.909 62.300 0.035 0.000 1.032 224 V CB 1.431 33.260 31.823 0.010 0.000 1.238 224 V HN 0.556 nan 8.190 nan 0.000 0.439 225 V N 1.047 120.942 119.914 -0.030 0.000 2.713 225 V HA 0.376 4.462 4.120 -0.057 0.000 0.307 225 V C 0.027 176.056 176.094 -0.108 0.000 1.052 225 V CA -0.519 61.755 62.300 -0.044 0.000 0.967 225 V CB 1.600 33.402 31.823 -0.035 0.000 1.019 225 V HN 0.942 nan 8.190 nan 0.000 0.459 226 T N 4.080 118.568 114.554 -0.109 0.000 2.728 226 T HA 0.339 4.655 4.350 -0.057 0.000 0.296 226 T C 0.848 175.449 174.700 -0.164 0.000 0.940 226 T CA -0.291 61.657 62.100 -0.252 0.000 1.013 226 T CB 0.486 69.300 68.868 -0.089 0.000 0.912 226 T HN 0.592 nan 8.240 nan 0.000 0.484 227 R N 1.464 121.787 120.500 -0.295 0.000 2.437 227 R HA 0.128 4.434 4.340 -0.057 0.000 0.257 227 R C 0.861 177.257 176.300 0.161 0.000 0.927 227 R CA -0.044 56.074 56.100 0.030 0.000 1.078 227 R CB 0.162 30.532 30.300 0.117 0.000 1.161 227 R HN 0.573 nan 8.270 nan 0.000 0.529 228 Y N -0.536 119.825 120.300 0.101 0.000 2.348 228 Y HA -0.233 4.283 4.550 -0.058 0.000 0.285 228 Y C 0.995 176.762 175.900 -0.221 0.000 1.173 228 Y CA 0.778 58.806 58.100 -0.120 0.000 1.263 228 Y CB -0.605 37.604 38.460 -0.418 0.000 0.974 228 Y HN 0.122 nan 8.280 nan 0.000 0.547 229 Y N -0.842 119.700 120.300 0.404 0.000 2.507 229 Y HA 0.272 4.787 4.550 -0.058 0.000 0.254 229 Y C 0.693 176.852 175.900 0.432 0.000 1.171 229 Y CA -1.016 57.316 58.100 0.388 0.000 1.238 229 Y CB 0.009 38.608 38.460 0.232 0.000 1.148 229 Y HN -0.184 nan 8.280 nan 0.000 0.525 230 R N 1.180 121.942 120.500 0.437 0.000 2.441 230 R HA 0.543 4.849 4.340 -0.057 0.000 0.284 230 R C 0.346 176.717 176.300 0.118 0.000 1.070 230 R CA -0.283 55.984 56.100 0.279 0.000 1.047 230 R CB 0.765 31.184 30.300 0.200 0.000 1.016 230 R HN 0.170 nan 8.270 nan 0.000 0.477 231 A N 4.601 127.381 122.820 -0.066 0.000 2.366 231 A HA 0.193 4.478 4.320 -0.057 0.000 0.249 231 A C -1.538 175.735 177.584 -0.519 0.000 1.084 231 A CA -1.267 50.419 52.037 -0.585 0.000 0.794 231 A CB 0.006 18.869 19.000 -0.229 0.000 1.034 231 A HN 0.505 nan 8.150 nan 0.000 0.491 232 P HA -0.232 nan 4.420 nan 0.000 0.216 232 P C 1.302 178.516 177.300 -0.144 0.000 1.153 232 P CA 1.872 64.813 63.100 -0.265 0.000 0.858 232 P CB 0.062 31.664 31.700 -0.164 0.000 0.789 233 E N -0.517 119.629 120.200 -0.091 0.000 2.153 233 E HA -0.108 4.208 4.350 -0.057 0.000 0.194 233 E C 1.845 178.393 176.600 -0.087 0.000 0.988 233 E CA 1.341 57.722 56.400 -0.032 0.000 0.811 233 E CB -1.314 28.427 29.700 0.068 0.000 0.746 233 E HN 0.134 nan 8.360 nan 0.000 0.466 234 V N 1.743 121.570 119.914 -0.145 0.000 2.407 234 V HA -0.148 3.938 4.120 -0.057 0.000 0.245 234 V C 2.560 178.496 176.094 -0.264 0.000 1.041 234 V CA 1.184 63.392 62.300 -0.154 0.000 1.040 234 V CB -0.423 31.330 31.823 -0.117 0.000 0.671 234 V HN 0.157 nan 8.190 nan 0.000 0.455 235 I N -0.232 120.094 120.570 -0.408 0.000 2.361 235 I HA -0.177 3.959 4.170 -0.057 0.000 0.251 235 I C 1.715 177.504 176.117 -0.547 0.000 1.133 235 I CA 1.600 62.438 61.300 -0.769 0.000 1.413 235 I CB -0.077 37.600 38.000 -0.538 0.000 1.073 235 I HN 0.253 nan 8.210 nan 0.000 0.424 236 L N 0.370 121.382 121.223 -0.351 0.000 2.769 236 L HA 0.329 4.634 4.340 -0.057 0.000 0.240 236 L C 0.900 177.652 176.870 -0.196 0.000 1.163 236 L CA -0.213 54.445 54.840 -0.305 0.000 0.962 236 L CB -0.004 41.835 42.059 -0.366 0.000 1.258 236 L HN 0.324 nan 8.230 nan 0.000 0.513 237 G N 2.387 111.096 108.800 -0.150 0.000 2.352 237 G HA2 -0.271 3.655 3.960 -0.057 0.000 0.283 237 G HA3 -0.271 3.655 3.960 -0.057 0.000 0.283 237 G C -0.009 174.857 174.900 -0.056 0.000 0.946 237 G CA 0.856 45.914 45.100 -0.070 0.000 1.317 237 G HN 0.424 nan 8.290 nan 0.000 0.478 238 M N -0.504 119.077 119.600 -0.031 0.000 2.788 238 M HA 0.846 5.292 4.480 -0.057 0.000 0.291 238 M C 0.900 177.235 176.300 0.059 0.000 1.213 238 M CA -0.541 54.740 55.300 -0.031 0.000 0.768 238 M CB 0.810 33.347 32.600 -0.105 0.000 1.766 238 M HN 0.526 nan 8.290 nan 0.000 0.460 239 G N 0.186 108.995 108.800 0.015 0.000 2.667 239 G HA2 0.463 4.389 3.960 -0.057 0.000 0.250 239 G HA3 0.463 4.389 3.960 -0.057 0.000 0.250 239 G C -1.389 173.566 174.900 0.093 0.000 1.212 239 G CA -0.267 44.830 45.100 -0.005 0.000 0.874 239 G HN 0.910 nan 8.290 nan 0.000 0.561 240 Y N -2.078 118.221 120.300 -0.002 0.000 2.638 240 Y HA 0.731 5.246 4.550 -0.058 0.000 0.335 240 Y C -0.356 175.547 175.900 0.006 0.000 1.155 240 Y CA -1.517 56.590 58.100 0.011 0.000 1.046 240 Y CB 1.307 39.779 38.460 0.019 0.000 1.303 240 Y HN 0.770 nan 8.280 nan 0.000 0.460 241 K N -0.326 120.182 120.400 0.180 0.000 2.263 241 K HA 0.543 4.828 4.320 -0.057 0.000 0.249 241 K C -0.389 176.275 176.600 0.106 0.000 1.076 241 K CA -0.737 55.590 56.287 0.066 0.000 0.884 241 K CB 1.614 34.129 32.500 0.024 0.000 1.394 241 K HN 0.552 nan 8.250 nan 0.000 0.476 242 E N 1.095 121.255 120.200 -0.066 0.000 2.147 242 E HA -0.240 4.076 4.350 -0.057 0.000 0.199 242 E C 1.316 177.862 176.600 -0.091 0.000 1.005 242 E CA 2.145 58.345 56.400 -0.334 0.000 0.810 242 E CB -0.407 29.014 29.700 -0.466 0.000 0.736 242 E HN 0.711 nan 8.360 nan 0.000 0.460 243 N N 0.562 119.297 118.700 0.059 0.000 2.515 243 N HA -0.079 4.626 4.740 -0.057 0.000 0.191 243 N C 1.439 177.067 175.510 0.196 0.000 1.182 243 N CA 0.409 53.550 53.050 0.152 0.000 0.879 243 N CB -0.057 38.515 38.487 0.142 0.000 0.984 243 N HN 0.144 nan 8.380 nan 0.000 0.453 244 V N 0.609 120.637 119.914 0.189 0.000 2.594 244 V HA -0.189 3.896 4.120 -0.057 0.000 0.253 244 V C 1.136 177.366 176.094 0.227 0.000 1.069 244 V CA 1.946 64.357 62.300 0.186 0.000 1.082 244 V CB -0.379 31.513 31.823 0.115 0.000 0.680 244 V HN 0.158 nan 8.190 nan 0.000 0.469 245 D N -0.131 120.415 120.400 0.243 0.000 2.269 245 D HA -0.028 4.578 4.640 -0.057 0.000 0.208 245 D C 2.031 178.456 176.300 0.209 0.000 0.963 245 D CA 0.778 54.917 54.000 0.231 0.000 0.864 245 D CB 0.003 40.957 40.800 0.257 0.000 0.936 245 D HN 0.396 nan 8.370 nan 0.000 0.505 246 I N 0.510 121.216 120.570 0.228 0.000 2.493 246 I HA -0.192 3.943 4.170 -0.057 0.000 0.254 246 I C 2.212 178.455 176.117 0.210 0.000 1.160 246 I CA 0.602 62.012 61.300 0.184 0.000 1.445 246 I CB -0.714 37.391 38.000 0.174 0.000 1.086 246 I HN 0.280 nan 8.210 nan 0.000 0.433 247 W N 1.811 123.180 121.300 0.115 0.000 2.381 247 W HA -0.167 4.460 4.660 -0.056 0.000 0.301 247 W C 2.339 178.958 176.519 0.167 0.000 1.205 247 W CA 1.359 58.788 57.345 0.139 0.000 1.285 247 W CB -0.200 29.343 29.460 0.137 0.000 1.133 247 W HN 0.058 nan 8.180 nan 0.000 0.521 248 S N 0.875 116.790 115.700 0.359 0.000 2.383 248 S HA -0.164 4.272 4.470 -0.057 0.000 0.227 248 S C 1.858 176.523 174.600 0.109 0.000 1.026 248 S CA 1.482 59.848 58.200 0.277 0.000 0.981 248 S CB -0.632 62.715 63.200 0.244 0.000 0.818 248 S HN 0.104 nan 8.310 nan 0.000 0.472 249 V N 1.677 121.622 119.914 0.052 0.000 2.407 249 V HA -0.131 3.955 4.120 -0.057 0.000 0.248 249 V C 2.538 178.608 176.094 -0.040 0.000 1.055 249 V CA 1.904 64.198 62.300 -0.009 0.000 1.049 249 V CB -1.312 30.506 31.823 -0.009 0.000 0.662 249 V HN 0.598 nan 8.190 nan 0.000 0.455 250 G N -1.720 107.033 108.800 -0.079 0.000 2.448 250 G HA2 -0.204 3.722 3.960 -0.057 0.000 0.218 250 G HA3 -0.204 3.722 3.960 -0.057 0.000 0.218 250 G C 1.634 176.436 174.900 -0.163 0.000 1.135 250 G CA 1.073 46.083 45.100 -0.150 0.000 0.784 250 G HN 0.544 nan 8.290 nan 0.000 0.543 251 C N 0.232 119.451 119.300 -0.135 0.000 2.450 251 C HA 0.186 4.612 4.460 -0.057 0.000 0.279 251 C C 2.745 177.781 174.990 0.077 0.000 1.335 251 C CA 0.069 59.057 59.018 -0.051 0.000 1.749 251 C CB -0.756 27.060 27.740 0.126 0.000 1.963 251 C HN 0.457 nan 8.230 nan 0.000 0.501 252 I N 0.363 120.990 120.570 0.095 0.000 2.233 252 I HA -0.224 3.911 4.170 -0.057 0.000 0.243 252 I C 2.680 178.778 176.117 -0.032 0.000 1.093 252 I CA 1.498 62.827 61.300 0.047 0.000 1.380 252 I CB -0.513 37.466 38.000 -0.035 0.000 1.067 252 I HN 0.339 nan 8.210 nan 0.000 0.413 253 M N 0.874 120.433 119.600 -0.069 0.000 2.159 253 M HA -0.150 4.295 4.480 -0.057 0.000 0.263 253 M C 2.120 178.313 176.300 -0.179 0.000 1.063 253 M CA 2.257 57.493 55.300 -0.107 0.000 1.110 253 M CB -0.441 32.088 32.600 -0.118 0.000 1.374 253 M HN 0.267 nan 8.290 nan 0.000 0.411 254 G N -0.360 108.326 108.800 -0.190 0.000 2.408 254 G HA2 -0.239 3.687 3.960 -0.057 0.000 0.217 254 G HA3 -0.239 3.687 3.960 -0.057 0.000 0.217 254 G C 1.319 176.169 174.900 -0.082 0.000 1.150 254 G CA 0.890 45.873 45.100 -0.194 0.000 0.776 254 G HN 0.635 nan 8.290 nan 0.000 0.542 255 E N -0.238 119.911 120.200 -0.085 0.000 2.106 255 E HA -0.043 4.273 4.350 -0.057 0.000 0.192 255 E C 2.507 179.005 176.600 -0.171 0.000 0.984 255 E CA 0.512 56.862 56.400 -0.084 0.000 0.806 255 E CB -0.138 29.567 29.700 0.009 0.000 0.750 255 E HN 0.447 nan 8.360 nan 0.000 0.458 256 M N -0.176 119.321 119.600 -0.173 0.000 2.279 256 M HA -0.145 4.301 4.480 -0.057 0.000 0.264 256 M C 2.047 178.058 176.300 -0.483 0.000 1.062 256 M CA 0.851 56.010 55.300 -0.236 0.000 1.099 256 M CB 0.162 32.689 32.600 -0.121 0.000 1.394 256 M HN 0.058 nan 8.290 nan 0.000 0.426 257 V N -0.351 119.318 119.914 -0.409 0.000 2.341 257 V HA -0.129 3.956 4.120 -0.057 0.000 0.240 257 V C 2.258 178.056 176.094 -0.494 0.000 1.035 257 V CA 1.520 63.533 62.300 -0.479 0.000 1.033 257 V CB -0.602 30.966 31.823 -0.424 0.000 0.678 257 V HN 0.421 nan 8.190 nan 0.000 0.464 258 R N -1.261 119.089 120.500 -0.250 0.000 2.235 258 R HA -0.109 4.197 4.340 -0.057 0.000 0.213 258 R C 0.634 176.877 176.300 -0.094 0.000 1.059 258 R CA 0.592 56.615 56.100 -0.127 0.000 0.997 258 R CB -0.076 30.203 30.300 -0.037 0.000 0.884 258 R HN 0.658 nan 8.270 nan 0.000 0.462 259 H N -0.834 118.200 119.070 -0.059 0.000 2.862 259 H HA -0.144 4.378 4.556 -0.056 0.000 0.290 259 H C -0.916 174.377 175.328 -0.059 0.000 1.211 259 H CA 1.344 57.359 56.048 -0.055 0.000 1.140 259 H CB -1.273 28.455 29.762 -0.058 0.000 1.341 259 H HN 0.333 nan 8.280 nan 0.000 0.392 260 K N -0.080 120.311 120.400 -0.015 0.000 2.557 260 K HA 0.368 4.654 4.320 -0.057 0.000 0.261 260 K C 0.085 176.615 176.600 -0.117 0.000 0.932 260 K CA -0.908 55.345 56.287 -0.057 0.000 0.829 260 K CB 2.354 34.806 32.500 -0.080 0.000 1.358 260 K HN -0.047 nan 8.250 nan 0.000 0.430 261 I N 4.258 124.740 120.570 -0.146 0.000 2.742 261 I HA -0.164 3.971 4.170 -0.057 0.000 0.287 261 I C 1.706 177.615 176.117 -0.346 0.000 1.186 261 I CA 0.236 61.391 61.300 -0.242 0.000 1.417 261 I CB 0.127 37.910 38.000 -0.361 0.000 1.377 261 I HN 0.518 nan 8.210 nan 0.000 0.556 262 L N 6.309 127.247 121.223 -0.474 0.000 2.046 262 L HA -0.121 4.185 4.340 -0.057 0.000 0.208 262 L C 0.420 176.790 176.870 -0.833 0.000 1.077 262 L CA 1.576 55.940 54.840 -0.793 0.000 0.747 262 L CB -0.340 40.963 42.059 -1.259 0.000 0.896 262 L HN 0.512 nan 8.230 nan 0.000 0.432 263 F N -0.732 119.126 119.950 -0.152 0.000 2.523 263 F HA 0.424 4.916 4.527 -0.058 0.000 0.322 263 F C -2.243 173.470 175.800 -0.145 0.000 1.361 263 F CA -3.101 54.843 58.000 -0.095 0.000 1.151 263 F CB -0.417 38.608 39.000 0.041 0.000 1.391 263 F HN -0.183 nan 8.300 nan 0.000 0.566 264 P HA 0.568 nan 4.420 nan 0.000 0.296 264 P C 0.150 177.450 177.300 0.001 0.000 1.295 264 P CA -0.263 62.604 63.100 -0.389 0.000 0.754 264 P CB 0.887 32.361 31.700 -0.377 0.000 1.311 265 G N -1.750 107.102 108.800 0.087 0.000 2.351 265 G HA2 -0.035 3.890 3.960 -0.057 0.000 0.472 265 G HA3 -0.035 3.890 3.960 -0.057 0.000 0.472 265 G C 0.164 175.212 174.900 0.246 0.000 1.570 265 G CA -0.747 44.462 45.100 0.182 0.000 0.921 265 G HN 0.295 nan 8.290 nan 0.000 0.674 266 R N 0.107 120.702 120.500 0.159 0.000 2.105 266 R HA 0.011 4.316 4.340 -0.057 0.000 0.239 266 R C 1.053 177.411 176.300 0.097 0.000 1.135 266 R CA 2.223 58.398 56.100 0.124 0.000 0.967 266 R CB -0.072 30.279 30.300 0.085 0.000 0.861 266 R HN 0.814 nan 8.270 nan 0.000 0.442 267 D N -3.532 116.936 120.400 0.113 0.000 2.759 267 D HA -0.034 4.572 4.640 -0.057 0.000 0.321 267 D C 0.142 176.559 176.300 0.195 0.000 1.267 267 D CA -0.689 53.346 54.000 0.059 0.000 0.933 267 D CB -0.047 40.763 40.800 0.017 0.000 1.431 267 D HN -0.238 nan 8.370 nan 0.000 0.504 268 Y N 0.142 120.501 120.300 0.099 0.000 2.384 268 Y HA -0.080 4.436 4.550 -0.057 0.000 0.289 268 Y C 2.150 178.154 175.900 0.174 0.000 1.152 268 Y CA 0.330 58.503 58.100 0.122 0.000 1.258 268 Y CB -0.465 38.033 38.460 0.064 0.000 0.979 268 Y HN 0.309 nan 8.280 nan 0.000 0.549 269 I N -0.249 120.496 120.570 0.292 0.000 2.133 269 I HA -0.245 3.891 4.170 -0.057 0.000 0.238 269 I C 1.952 178.251 176.117 0.302 0.000 1.074 269 I CA 1.408 62.877 61.300 0.282 0.000 1.342 269 I CB -1.143 36.967 38.000 0.182 0.000 1.053 269 I HN 0.090 nan 8.210 nan 0.000 0.404 270 D N 0.599 121.136 120.400 0.227 0.000 2.106 270 D HA -0.241 4.365 4.640 -0.057 0.000 0.191 270 D C 2.189 178.607 176.300 0.197 0.000 0.997 270 D CA 1.271 55.381 54.000 0.185 0.000 0.834 270 D CB -0.265 40.626 40.800 0.152 0.000 0.956 270 D HN 0.319 nan 8.370 nan 0.000 0.448 271 Q N -0.711 119.245 119.800 0.259 0.000 2.045 271 Q HA -0.195 4.110 4.340 -0.057 0.000 0.206 271 Q C 2.131 178.249 176.000 0.196 0.000 0.991 271 Q CA 1.484 57.449 55.803 0.270 0.000 0.851 271 Q CB -0.320 28.643 28.738 0.375 0.000 0.911 271 Q HN 0.517 nan 8.270 nan 0.000 0.418 272 W N 1.011 122.353 121.300 0.068 0.000 2.342 272 W HA -0.221 4.404 4.660 -0.057 0.000 0.297 272 W C 1.254 177.755 176.519 -0.032 0.000 1.213 272 W CA 1.408 58.751 57.345 -0.004 0.000 1.251 272 W CB -0.180 29.319 29.460 0.065 0.000 1.136 272 W HN 0.301 nan 8.180 nan 0.000 0.526 273 N N 0.737 119.449 118.700 0.019 0.000 2.142 273 N HA -0.165 4.541 4.740 -0.057 0.000 0.186 273 N C 1.598 176.953 175.510 -0.259 0.000 1.023 273 N CA 1.396 54.371 53.050 -0.126 0.000 0.852 273 N CB -0.689 37.813 38.487 0.025 0.000 0.998 273 N HN 0.058 nan 8.380 nan 0.000 0.424 274 K N 0.764 121.088 120.400 -0.126 0.000 2.148 274 K HA 0.034 4.320 4.320 -0.057 0.000 0.204 274 K C 2.056 178.560 176.600 -0.160 0.000 1.050 274 K CA 0.342 56.590 56.287 -0.064 0.000 0.942 274 K CB -0.580 31.998 32.500 0.130 0.000 0.724 274 K HN 0.051 nan 8.250 nan 0.000 0.446 275 V N 2.589 122.227 119.914 -0.459 0.000 2.307 275 V HA -0.221 3.864 4.120 -0.057 0.000 0.245 275 V C 2.345 178.052 176.094 -0.645 0.000 1.045 275 V CA 1.834 63.652 62.300 -0.803 0.000 1.024 275 V CB -0.593 30.649 31.823 -0.968 0.000 0.651 275 V HN 0.311 nan 8.190 nan 0.000 0.449 276 I N -1.419 118.670 120.570 -0.802 0.000 2.546 276 I HA -0.112 4.023 4.170 -0.057 0.000 0.255 276 I C 2.148 177.916 176.117 -0.582 0.000 1.163 276 I CA 1.534 62.450 61.300 -0.639 0.000 1.457 276 I CB -0.704 36.928 38.000 -0.614 0.000 1.092 276 I HN 0.274 nan 8.210 nan 0.000 0.434 277 E N 1.003 120.741 120.200 -0.771 0.000 2.268 277 E HA -0.180 4.135 4.350 -0.057 0.000 0.195 277 E C 2.009 178.383 176.600 -0.376 0.000 0.995 277 E CA 1.077 56.959 56.400 -0.863 0.000 0.836 277 E CB 0.013 29.291 29.700 -0.703 0.000 0.763 277 E HN 0.702 nan 8.360 nan 0.000 0.491 278 Q N -0.578 119.062 119.800 -0.266 0.000 2.462 278 Q HA 0.143 4.449 4.340 -0.057 0.000 0.224 278 Q C 1.910 177.806 176.000 -0.174 0.000 0.911 278 Q CA 0.307 56.001 55.803 -0.181 0.000 0.925 278 Q CB 0.533 29.218 28.738 -0.087 0.000 1.063 278 Q HN 0.221 nan 8.270 nan 0.000 0.572 279 L N -0.233 120.902 121.223 -0.148 0.000 2.554 279 L HA 0.318 4.624 4.340 -0.057 0.000 0.225 279 L C 0.737 177.563 176.870 -0.073 0.000 1.104 279 L CA 0.205 54.993 54.840 -0.086 0.000 0.866 279 L CB 0.167 42.225 42.059 -0.001 0.000 1.047 279 L HN 0.246 nan 8.230 nan 0.000 0.468 280 G N 0.361 109.091 108.800 -0.116 0.000 2.730 280 G HA2 -0.203 3.723 3.960 -0.057 0.000 0.686 280 G HA3 -0.203 3.723 3.960 -0.057 0.000 0.686 280 G C -0.242 174.621 174.900 -0.062 0.000 1.343 280 G CA -0.732 44.345 45.100 -0.039 0.000 0.826 280 G HN -0.042 nan 8.290 nan 0.000 0.582 281 T N 3.522 118.090 114.554 0.023 0.000 2.902 281 T HA 0.431 4.747 4.350 -0.057 0.000 0.301 281 T C -1.360 173.369 174.700 0.048 0.000 1.012 281 T CA 0.340 62.471 62.100 0.051 0.000 1.151 281 T CB 0.638 69.567 68.868 0.101 0.000 0.946 281 T HN 0.613 nan 8.240 nan 0.000 0.542 282 P HA 0.111 nan 4.420 nan 0.000 0.270 282 P C 0.131 177.501 177.300 0.117 0.000 1.227 282 P CA -0.666 62.458 63.100 0.041 0.000 0.788 282 P CB 0.157 31.931 31.700 0.124 0.000 0.926 283 C N 0.467 119.829 119.300 0.103 0.000 2.676 283 C HA 0.198 4.623 4.460 -0.057 0.000 0.416 283 C C -1.050 174.040 174.990 0.167 0.000 1.299 283 C CA -1.210 57.880 59.018 0.119 0.000 2.048 283 C CB -0.593 27.206 27.740 0.099 0.000 2.713 283 C HN 0.467 nan 8.230 nan 0.000 0.624 284 P HA -0.108 nan 4.420 nan 0.000 0.217 284 P C 1.954 179.317 177.300 0.105 0.000 1.158 284 P CA 3.320 66.480 63.100 0.100 0.000 0.887 284 P CB -0.113 31.626 31.700 0.066 0.000 0.792 285 E N -0.938 119.326 120.200 0.108 0.000 2.085 285 E HA -0.266 4.049 4.350 -0.057 0.000 0.194 285 E C 1.767 178.440 176.600 0.122 0.000 0.994 285 E CA 1.554 58.012 56.400 0.096 0.000 0.801 285 E CB -1.966 27.790 29.700 0.094 0.000 0.743 285 E HN 0.261 nan 8.360 nan 0.000 0.453 286 F N 1.064 121.033 119.950 0.032 0.000 2.120 286 F HA -0.242 4.252 4.527 -0.056 0.000 0.300 286 F C 2.277 178.087 175.800 0.016 0.000 1.095 286 F CA 2.317 60.336 58.000 0.032 0.000 1.249 286 F CB -0.161 38.872 39.000 0.055 0.000 0.995 286 F HN 0.120 nan 8.300 nan 0.000 0.480 287 M N 0.304 119.904 119.600 0.000 0.000 2.149 287 M HA -0.200 4.245 4.480 -0.057 0.000 0.261 287 M C 1.843 178.052 176.300 -0.151 0.000 1.064 287 M CA 1.451 56.686 55.300 -0.108 0.000 1.102 287 M CB -1.415 31.191 32.600 0.010 0.000 1.369 287 M HN 0.052 nan 8.290 nan 0.000 0.408 288 K N 0.611 120.958 120.400 -0.088 0.000 2.442 288 K HA -0.083 4.203 4.320 -0.057 0.000 0.198 288 K C 1.528 178.058 176.600 -0.117 0.000 1.044 288 K CA 0.752 56.992 56.287 -0.077 0.000 0.948 288 K CB -0.368 32.111 32.500 -0.035 0.000 0.762 288 K HN 0.347 nan 8.250 nan 0.000 0.472 289 K N 0.522 120.804 120.400 -0.196 0.000 2.444 289 K HA 0.161 4.447 4.320 -0.057 0.000 0.193 289 K C 0.941 177.386 176.600 -0.258 0.000 1.024 289 K CA 0.101 56.256 56.287 -0.219 0.000 1.077 289 K CB 0.101 32.438 32.500 -0.272 0.000 0.833 289 K HN 0.141 nan 8.250 nan 0.000 0.517 290 L N 1.664 122.723 121.223 -0.273 0.000 2.357 290 L HA 0.199 4.505 4.340 -0.057 0.000 0.273 290 L C 0.617 177.400 176.870 -0.146 0.000 1.080 290 L CA -0.911 53.785 54.840 -0.240 0.000 0.803 290 L CB 0.842 42.743 42.059 -0.263 0.000 1.174 290 L HN 0.027 nan 8.230 nan 0.000 0.443 291 Q N 4.028 123.754 119.800 -0.123 0.000 2.361 291 Q HA 0.045 4.351 4.340 -0.057 0.000 0.276 291 Q C -2.032 173.927 176.000 -0.070 0.000 1.022 291 Q CA -0.468 55.285 55.803 -0.083 0.000 0.898 291 Q CB 1.000 29.695 28.738 -0.072 0.000 1.246 291 Q HN 0.244 nan 8.270 nan 0.000 0.410 292 P HA -0.219 nan 4.420 nan 0.000 0.217 292 P C 0.479 177.763 177.300 -0.026 0.000 1.151 292 P CA 1.985 65.062 63.100 -0.037 0.000 0.849 292 P CB 0.164 31.846 31.700 -0.029 0.000 0.787 293 T N -1.146 113.392 114.554 -0.027 0.000 2.698 293 T HA -0.089 4.227 4.350 -0.057 0.000 0.260 293 T C 1.859 176.559 174.700 -0.000 0.000 1.044 293 T CA 1.345 63.437 62.100 -0.014 0.000 1.149 293 T CB -1.168 67.686 68.868 -0.024 0.000 0.864 293 T HN -0.118 nan 8.240 nan 0.000 0.419 294 V N 1.814 121.712 119.914 -0.028 0.000 2.255 294 V HA -0.224 3.862 4.120 -0.057 0.000 0.247 294 V C 2.653 178.738 176.094 -0.015 0.000 1.051 294 V CA 2.071 64.356 62.300 -0.024 0.000 1.018 294 V CB -0.722 31.041 31.823 -0.100 0.000 0.641 294 V HN 0.362 nan 8.190 nan 0.000 0.445 295 R N 0.671 121.134 120.500 -0.061 0.000 2.119 295 R HA -0.263 4.043 4.340 -0.057 0.000 0.246 295 R C 2.353 178.640 176.300 -0.023 0.000 1.146 295 R CA 2.278 58.338 56.100 -0.066 0.000 0.962 295 R CB -0.573 29.684 30.300 -0.072 0.000 0.863 295 R HN 0.643 nan 8.270 nan 0.000 0.442 296 N N -0.218 118.485 118.700 0.005 0.000 2.043 296 N HA -0.266 4.440 4.740 -0.057 0.000 0.193 296 N C 1.757 177.295 175.510 0.047 0.000 1.037 296 N CA 1.909 54.974 53.050 0.025 0.000 0.851 296 N CB -0.425 38.084 38.487 0.036 0.000 1.027 296 N HN 0.352 nan 8.380 nan 0.000 0.422 297 Y N 2.060 122.337 120.300 -0.038 0.000 2.128 297 Y HA -0.199 4.316 4.550 -0.057 0.000 0.284 297 Y C 2.440 178.333 175.900 -0.011 0.000 1.154 297 Y CA 2.288 60.371 58.100 -0.029 0.000 1.149 297 Y CB -0.642 37.782 38.460 -0.061 0.000 0.976 297 Y HN 0.048 nan 8.280 nan 0.000 0.505 298 V N -2.199 117.567 119.914 -0.246 0.000 2.591 298 V HA -0.110 3.976 4.120 -0.057 0.000 0.249 298 V C 1.802 177.856 176.094 -0.066 0.000 1.053 298 V CA 1.858 64.014 62.300 -0.241 0.000 1.068 298 V CB -0.745 30.977 31.823 -0.169 0.000 0.689 298 V HN 0.390 nan 8.190 nan 0.000 0.462 299 E N 1.146 121.321 120.200 -0.041 0.000 2.208 299 E HA -0.076 4.240 4.350 -0.057 0.000 0.193 299 E C 1.138 177.730 176.600 -0.013 0.000 0.988 299 E CA 1.082 57.482 56.400 0.001 0.000 0.828 299 E CB -0.159 29.543 29.700 0.003 0.000 0.763 299 E HN 0.602 nan 8.360 nan 0.000 0.478 300 N N 0.951 119.623 118.700 -0.047 0.000 2.276 300 N HA 0.045 4.750 4.740 -0.057 0.000 0.212 300 N C -0.071 175.402 175.510 -0.062 0.000 1.127 300 N CA 0.087 53.116 53.050 -0.036 0.000 0.834 300 N CB 0.409 38.891 38.487 -0.008 0.000 1.014 300 N HN -0.060 nan 8.380 nan 0.000 0.491 301 R N 1.238 121.684 120.500 -0.090 0.000 2.500 301 R HA 0.382 4.688 4.340 -0.057 0.000 0.277 301 R C -2.317 173.991 176.300 0.014 0.000 1.026 301 R CA -1.567 54.495 56.100 -0.064 0.000 1.058 301 R CB 0.200 30.464 30.300 -0.060 0.000 1.078 301 R HN -0.094 nan 8.270 nan 0.000 0.509 302 P HA -0.023 nan 4.420 nan 0.000 0.264 302 P C -1.092 176.179 177.300 -0.048 0.000 1.183 302 P CA 0.452 63.521 63.100 -0.051 0.000 0.763 302 P CB 0.399 32.039 31.700 -0.100 0.000 0.807 303 K N 3.566 123.903 120.400 -0.105 0.000 2.284 303 K HA 0.219 4.505 4.320 -0.057 0.000 0.287 303 K C -0.476 176.043 176.600 -0.136 0.000 1.081 303 K CA -0.146 56.113 56.287 -0.047 0.000 0.910 303 K CB 0.270 32.754 32.500 -0.027 0.000 1.088 303 K HN 0.436 nan 8.250 nan 0.000 0.478 304 Y N 0.202 120.481 120.300 -0.033 0.000 2.352 304 Y HA 0.170 4.685 4.550 -0.057 0.000 0.326 304 Y C 1.250 177.127 175.900 -0.039 0.000 1.166 304 Y CA -0.306 57.767 58.100 -0.046 0.000 1.182 304 Y CB 1.674 40.089 38.460 -0.075 0.000 1.216 304 Y HN 0.694 nan 8.280 nan 0.000 0.474 305 A N 2.497 125.389 122.820 0.120 0.000 1.930 305 A HA 0.383 4.669 4.320 -0.057 0.000 0.215 305 A C 1.192 178.809 177.584 0.055 0.000 1.176 305 A CA 1.018 53.092 52.037 0.062 0.000 0.632 305 A CB -1.004 18.017 19.000 0.036 0.000 0.819 305 A HN 1.346 nan 8.150 nan 0.000 0.445 306 G N -1.946 106.890 108.800 0.061 0.000 2.705 306 G HA2 0.123 4.049 3.960 -0.057 0.000 0.686 306 G HA3 0.123 4.049 3.960 -0.057 0.000 0.686 306 G C -0.859 174.023 174.900 -0.029 0.000 1.285 306 G CA -0.337 44.758 45.100 -0.008 0.000 0.800 306 G HN 0.635 nan 8.290 nan 0.000 0.611 307 L N 0.963 122.129 121.223 -0.094 0.000 2.352 307 L HA 0.781 5.086 4.340 -0.057 0.000 0.269 307 L C 1.541 178.331 176.870 -0.133 0.000 1.034 307 L CA -0.062 54.710 54.840 -0.114 0.000 0.806 307 L CB 1.348 43.305 42.059 -0.170 0.000 1.244 307 L HN 1.083 nan 8.230 nan 0.000 0.447 308 T N -2.749 111.763 114.554 -0.071 0.000 2.868 308 T HA 0.259 4.575 4.350 -0.057 0.000 0.292 308 T C 1.098 175.763 174.700 -0.057 0.000 1.028 308 T CA -0.155 61.956 62.100 0.018 0.000 1.059 308 T CB 0.253 69.159 68.868 0.064 0.000 0.991 308 T HN 0.257 nan 8.240 nan 0.000 0.531 309 F N 1.548 121.532 119.950 0.057 0.000 2.269 309 F HA 0.154 4.650 4.527 -0.051 0.000 0.301 309 F C -0.706 175.179 175.800 0.142 0.000 1.082 309 F CA 0.233 58.309 58.000 0.127 0.000 1.360 309 F CB -1.641 37.464 39.000 0.175 0.000 1.041 309 F HN 0.500 nan 8.300 nan 0.000 0.512 310 P HA -0.136 nan 4.420 nan 0.000 0.219 310 P C 1.166 178.515 177.300 0.082 0.000 1.150 310 P CA 1.629 64.826 63.100 0.161 0.000 0.814 310 P CB 0.011 31.779 31.700 0.114 0.000 0.787 311 K N -0.837 119.563 120.400 0.000 0.000 2.116 311 K HA 0.051 4.337 4.320 -0.057 0.000 0.203 311 K C 1.991 178.485 176.600 -0.176 0.000 1.052 311 K CA 0.841 57.087 56.287 -0.069 0.000 0.952 311 K CB -0.554 31.897 32.500 -0.082 0.000 0.729 311 K HN 0.144 nan 8.250 nan 0.000 0.446 312 L N -0.177 120.860 121.223 -0.310 0.000 2.141 312 L HA -0.067 4.238 4.340 -0.057 0.000 0.209 312 L C 0.168 176.504 176.870 -0.890 0.000 1.094 312 L CA 0.948 55.383 54.840 -0.675 0.000 0.763 312 L CB 0.227 41.699 42.059 -0.978 0.000 0.908 312 L HN 0.061 nan 8.230 nan 0.000 0.437 313 F N -1.259 118.678 119.950 -0.021 0.000 2.710 313 F HA 0.367 4.861 4.527 -0.055 0.000 0.345 313 F C -2.261 173.621 175.800 0.137 0.000 1.362 313 F CA -2.467 55.557 58.000 0.040 0.000 1.175 313 F CB -0.011 39.092 39.000 0.172 0.000 1.561 313 F HN -0.261 nan 8.300 nan 0.000 0.593 314 P HA -0.029 nan 4.420 nan 0.000 0.270 314 P C 0.481 177.930 177.300 0.247 0.000 1.216 314 P CA 0.463 63.652 63.100 0.149 0.000 0.788 314 P CB 0.960 32.691 31.700 0.052 0.000 0.883 315 D N -0.323 120.217 120.400 0.234 0.000 2.178 315 D HA -0.138 4.468 4.640 -0.057 0.000 0.202 315 D C 1.814 178.248 176.300 0.223 0.000 0.974 315 D CA 1.577 55.755 54.000 0.296 0.000 0.841 315 D CB -0.834 40.074 40.800 0.179 0.000 0.953 315 D HN 0.360 nan 8.370 nan 0.000 0.478 316 S N 0.667 116.437 115.700 0.118 0.000 2.402 316 S HA -0.170 4.266 4.470 -0.057 0.000 0.233 316 S C 2.000 176.615 174.600 0.024 0.000 1.030 316 S CA 0.737 58.975 58.200 0.064 0.000 1.003 316 S CB -0.731 62.488 63.200 0.032 0.000 0.813 316 S HN 0.311 nan 8.310 nan 0.000 0.477 317 L N -0.750 120.442 121.223 -0.052 0.000 2.478 317 L HA 0.269 4.575 4.340 -0.057 0.000 0.223 317 L C -0.074 176.583 176.870 -0.356 0.000 1.140 317 L CA 0.271 54.965 54.840 -0.244 0.000 0.842 317 L CB -0.322 41.478 42.059 -0.431 0.000 0.953 317 L HN 0.228 nan 8.230 nan 0.000 0.452 318 F N -0.340 119.654 119.950 0.073 0.000 2.480 318 F HA 0.407 4.905 4.527 -0.048 0.000 0.329 318 F C -2.087 173.771 175.800 0.097 0.000 1.091 318 F CA -3.045 55.010 58.000 0.092 0.000 0.972 318 F CB 0.479 39.560 39.000 0.135 0.000 1.150 318 F HN -0.363 nan 8.300 nan 0.000 0.467 319 P HA 0.168 nan 4.420 nan 0.000 0.268 319 P C -0.572 176.862 177.300 0.224 0.000 1.282 319 P CA 0.135 63.358 63.100 0.205 0.000 0.880 319 P CB 0.421 32.220 31.700 0.165 0.000 0.971 320 A N 3.254 126.174 122.820 0.167 0.000 3.159 320 A HA 0.135 4.421 4.320 -0.057 0.000 0.301 320 A C 0.848 178.492 177.584 0.100 0.000 1.271 320 A CA -0.286 51.830 52.037 0.132 0.000 0.998 320 A CB -0.422 18.648 19.000 0.115 0.000 1.101 320 A HN 0.432 nan 8.150 nan 0.000 0.610 321 D N -0.288 120.175 120.400 0.105 0.000 2.349 321 D HA 0.068 4.674 4.640 -0.057 0.000 0.214 321 D C 0.307 176.654 176.300 0.079 0.000 1.063 321 D CA 0.804 54.853 54.000 0.081 0.000 0.847 321 D CB -0.079 40.767 40.800 0.076 0.000 0.933 321 D HN 0.379 nan 8.370 nan 0.000 0.513 322 S N -1.431 114.326 115.700 0.094 0.000 2.567 322 S HA 0.241 4.677 4.470 -0.057 0.000 0.270 322 S C 0.527 175.182 174.600 0.092 0.000 1.152 322 S CA -0.769 57.486 58.200 0.091 0.000 0.835 322 S CB 2.111 65.376 63.200 0.108 0.000 1.115 322 S HN -0.207 nan 8.310 nan 0.000 0.459 323 E N 1.145 121.390 120.200 0.076 0.000 2.085 323 E HA -0.217 4.099 4.350 -0.057 0.000 0.194 323 E C 1.616 178.253 176.600 0.061 0.000 0.994 323 E CA 2.223 58.655 56.400 0.054 0.000 0.801 323 E CB -0.639 29.086 29.700 0.042 0.000 0.743 323 E HN 0.916 nan 8.360 nan 0.000 0.453 324 H N 1.435 120.508 119.070 0.005 0.000 2.289 324 H HA -0.098 4.425 4.556 -0.056 0.000 0.296 324 H C 1.767 177.092 175.328 -0.006 0.000 1.091 324 H CA 2.240 58.286 56.048 -0.004 0.000 1.274 324 H CB 0.018 29.785 29.762 0.010 0.000 1.364 324 H HN 0.010 nan 8.280 nan 0.000 0.490 325 N N 0.278 119.047 118.700 0.115 0.000 2.309 325 N HA -0.096 4.610 4.740 -0.057 0.000 0.182 325 N C 1.602 177.109 175.510 -0.006 0.000 1.018 325 N CA 1.065 54.178 53.050 0.105 0.000 0.876 325 N CB -0.093 38.561 38.487 0.278 0.000 0.972 325 N HN 0.486 nan 8.380 nan 0.000 0.434 326 K N 0.062 120.460 120.400 -0.004 0.000 2.103 326 K HA -0.043 4.242 4.320 -0.057 0.000 0.204 326 K C 1.769 178.298 176.600 -0.119 0.000 1.052 326 K CA 0.548 56.816 56.287 -0.031 0.000 0.945 326 K CB -0.126 32.373 32.500 -0.002 0.000 0.722 326 K HN 0.049 nan 8.250 nan 0.000 0.443 327 L N 1.599 122.733 121.223 -0.150 0.000 2.072 327 L HA -0.096 4.209 4.340 -0.057 0.000 0.205 327 L C 1.796 178.514 176.870 -0.255 0.000 1.079 327 L CA 1.792 56.528 54.840 -0.174 0.000 0.752 327 L CB -0.193 41.775 42.059 -0.152 0.000 0.906 327 L HN -0.093 nan 8.230 nan 0.000 0.436 328 K N 0.161 120.322 120.400 -0.399 0.000 2.147 328 K HA -0.011 4.275 4.320 -0.057 0.000 0.205 328 K C 2.108 178.383 176.600 -0.540 0.000 1.049 328 K CA 1.283 57.275 56.287 -0.491 0.000 0.936 328 K CB -0.754 31.209 32.500 -0.894 0.000 0.722 328 K HN 0.479 nan 8.250 nan 0.000 0.446 329 A N 0.717 123.220 122.820 -0.528 0.000 1.902 329 A HA -0.160 4.126 4.320 -0.057 0.000 0.217 329 A C 2.431 179.599 177.584 -0.694 0.000 1.181 329 A CA 2.184 53.815 52.037 -0.676 0.000 0.623 329 A CB -0.661 18.068 19.000 -0.452 0.000 0.818 329 A HN 0.326 nan 8.150 nan 0.000 0.443 330 S N -0.727 114.738 115.700 -0.391 0.000 2.368 330 S HA -0.232 4.204 4.470 -0.057 0.000 0.225 330 S C 2.139 176.595 174.600 -0.240 0.000 1.030 330 S CA 1.754 59.794 58.200 -0.266 0.000 0.999 330 S CB -0.369 62.735 63.200 -0.161 0.000 0.844 330 S HN 0.677 nan 8.310 nan 0.000 0.459 331 Q N 0.125 119.800 119.800 -0.208 0.000 2.167 331 Q HA 0.038 4.343 4.340 -0.057 0.000 0.202 331 Q C 2.467 178.304 176.000 -0.271 0.000 0.970 331 Q CA 1.259 57.022 55.803 -0.067 0.000 0.855 331 Q CB -0.320 28.479 28.738 0.103 0.000 0.911 331 Q HN 0.699 nan 8.270 nan 0.000 0.438 332 A N 1.139 123.579 122.820 -0.634 0.000 1.873 332 A HA -0.182 4.104 4.320 -0.057 0.000 0.215 332 A C 2.010 179.263 177.584 -0.551 0.000 1.186 332 A CA 1.280 52.751 52.037 -0.944 0.000 0.616 332 A CB -0.450 18.028 19.000 -0.870 0.000 0.823 332 A HN 0.182 nan 8.150 nan 0.000 0.442 333 R N -0.462 119.767 120.500 -0.452 0.000 2.105 333 R HA -0.215 4.091 4.340 -0.057 0.000 0.239 333 R C 1.903 178.077 176.300 -0.212 0.000 1.135 333 R CA 1.914 57.883 56.100 -0.219 0.000 0.967 333 R CB -0.378 29.859 30.300 -0.105 0.000 0.861 333 R HN 0.646 nan 8.270 nan 0.000 0.442 334 D N -0.136 120.146 120.400 -0.197 0.000 2.104 334 D HA -0.198 4.408 4.640 -0.057 0.000 0.194 334 D C 1.810 177.996 176.300 -0.189 0.000 0.994 334 D CA 0.977 54.906 54.000 -0.119 0.000 0.830 334 D CB -0.024 40.806 40.800 0.050 0.000 0.959 334 D HN 0.132 nan 8.370 nan 0.000 0.452 335 L N 0.208 121.218 121.223 -0.356 0.000 2.046 335 L HA -0.044 4.262 4.340 -0.057 0.000 0.208 335 L C 2.163 178.829 176.870 -0.340 0.000 1.077 335 L CA 1.429 55.968 54.840 -0.502 0.000 0.747 335 L CB -0.719 40.876 42.059 -0.775 0.000 0.896 335 L HN 0.217 nan 8.230 nan 0.000 0.432 336 L N -0.628 120.388 121.223 -0.345 0.000 2.013 336 L HA -0.279 4.027 4.340 -0.057 0.000 0.212 336 L C 2.692 179.351 176.870 -0.352 0.000 1.073 336 L CA 1.855 56.534 54.840 -0.267 0.000 0.753 336 L CB -0.785 41.116 42.059 -0.264 0.000 0.890 336 L HN 0.545 nan 8.230 nan 0.000 0.432 337 S N -0.991 114.238 115.700 -0.785 0.000 2.442 337 S HA -0.193 4.243 4.470 -0.057 0.000 0.236 337 S C 1.856 176.110 174.600 -0.578 0.000 1.007 337 S CA 1.116 58.432 58.200 -1.473 0.000 0.965 337 S CB -0.162 62.241 63.200 -1.328 0.000 0.773 337 S HN 0.295 nan 8.310 nan 0.000 0.504 338 K N 0.199 120.410 120.400 -0.315 0.000 2.323 338 K HA 0.394 4.680 4.320 -0.057 0.000 0.197 338 K C 1.994 178.561 176.600 -0.055 0.000 1.043 338 K CA 0.601 56.810 56.287 -0.130 0.000 0.997 338 K CB -0.065 32.399 32.500 -0.060 0.000 0.807 338 K HN 0.404 nan 8.250 nan 0.000 0.497 339 M N -0.295 119.254 119.600 -0.085 0.000 2.447 339 M HA 0.108 4.553 4.480 -0.057 0.000 0.266 339 M C 0.236 176.535 176.300 -0.001 0.000 1.120 339 M CA 0.702 55.989 55.300 -0.022 0.000 1.166 339 M CB 0.325 32.885 32.600 -0.066 0.000 1.349 339 M HN -0.067 nan 8.290 nan 0.000 0.463 340 L N 2.122 123.324 121.223 -0.033 0.000 2.536 340 L HA 0.224 4.530 4.340 -0.057 0.000 0.242 340 L C -0.912 176.099 176.870 0.234 0.000 1.280 340 L CA -0.505 54.292 54.840 -0.071 0.000 1.221 340 L CB -0.243 41.882 42.059 0.110 0.000 1.449 340 L HN -0.065 nan 8.230 nan 0.000 0.405 341 V N 2.088 122.212 119.914 0.350 0.000 2.407 341 V HA 0.228 4.314 4.120 -0.057 0.000 0.291 341 V C 1.258 177.577 176.094 0.376 0.000 1.018 341 V CA -0.434 62.049 62.300 0.305 0.000 0.842 341 V CB 2.058 33.979 31.823 0.163 0.000 0.996 341 V HN 0.461 nan 8.190 nan 0.000 0.426 342 I N 1.454 122.145 120.570 0.201 0.000 2.208 342 I HA -0.117 4.019 4.170 -0.057 0.000 0.245 342 I C 1.133 177.027 176.117 -0.372 0.000 1.097 342 I CA 1.396 62.598 61.300 -0.164 0.000 1.363 342 I CB 0.050 37.835 38.000 -0.359 0.000 1.051 342 I HN 0.669 nan 8.210 nan 0.000 0.413 343 D N 2.061 122.265 120.400 -0.326 0.000 2.336 343 D HA 0.063 4.669 4.640 -0.057 0.000 0.249 343 D C -1.410 174.931 176.300 0.067 0.000 1.213 343 D CA -2.504 51.386 54.000 -0.184 0.000 0.870 343 D CB 1.095 41.862 40.800 -0.055 0.000 1.076 343 D HN 0.011 nan 8.370 nan 0.000 0.483 344 P HA -0.170 nan 4.420 nan 0.000 0.221 344 P C 0.895 178.276 177.300 0.135 0.000 1.145 344 P CA 0.760 63.956 63.100 0.159 0.000 0.795 344 P CB 0.210 32.016 31.700 0.177 0.000 0.775 345 A N 1.256 124.159 122.820 0.138 0.000 2.015 345 A HA -0.135 4.150 4.320 -0.057 0.000 0.219 345 A C 2.000 179.638 177.584 0.089 0.000 1.163 345 A CA 1.440 53.541 52.037 0.108 0.000 0.646 345 A CB -0.799 18.269 19.000 0.113 0.000 0.806 345 A HN 0.413 nan 8.150 nan 0.000 0.448 346 K N -1.286 119.168 120.400 0.089 0.000 2.387 346 K HA 0.241 4.527 4.320 -0.057 0.000 0.203 346 K C 0.605 177.251 176.600 0.077 0.000 1.030 346 K CA -0.530 55.800 56.287 0.073 0.000 1.099 346 K CB 0.307 32.844 32.500 0.062 0.000 0.863 346 K HN 0.233 nan 8.250 nan 0.000 0.529 347 R N 1.906 122.466 120.500 0.100 0.000 2.410 347 R HA 0.281 4.586 4.340 -0.057 0.000 0.288 347 R C -0.276 176.085 176.300 0.102 0.000 1.051 347 R CA -0.552 55.617 56.100 0.115 0.000 1.021 347 R CB 0.803 31.206 30.300 0.171 0.000 1.032 347 R HN 0.264 nan 8.270 nan 0.000 0.481 348 I N 2.892 123.514 120.570 0.088 0.000 2.892 348 I HA -0.060 4.075 4.170 -0.057 0.000 0.287 348 I C 0.277 176.457 176.117 0.105 0.000 1.205 348 I CA 0.452 61.804 61.300 0.086 0.000 1.409 348 I CB 0.836 38.882 38.000 0.077 0.000 1.367 348 I HN 0.830 nan 8.210 nan 0.000 0.597 349 S N 5.044 120.806 115.700 0.104 0.000 2.681 349 S HA 0.254 4.690 4.470 -0.057 0.000 0.270 349 S C 0.987 175.667 174.600 0.132 0.000 1.209 349 S CA -0.729 57.541 58.200 0.117 0.000 0.988 349 S CB 1.600 64.862 63.200 0.102 0.000 1.006 349 S HN 0.528 nan 8.310 nan 0.000 0.558 350 V N 1.148 121.156 119.914 0.157 0.000 2.295 350 V HA -0.153 3.933 4.120 -0.057 0.000 0.246 350 V C 2.198 178.382 176.094 0.150 0.000 1.049 350 V CA 2.203 64.598 62.300 0.157 0.000 1.024 350 V CB -0.970 30.972 31.823 0.199 0.000 0.648 350 V HN 0.835 nan 8.190 nan 0.000 0.447 351 D N -0.051 120.440 120.400 0.151 0.000 2.144 351 D HA -0.153 4.453 4.640 -0.057 0.000 0.199 351 D C 1.870 178.263 176.300 0.155 0.000 0.984 351 D CA 1.337 55.434 54.000 0.161 0.000 0.834 351 D CB -0.279 40.606 40.800 0.142 0.000 0.955 351 D HN 0.421 nan 8.370 nan 0.000 0.465 352 D N 0.271 120.749 120.400 0.130 0.000 2.183 352 D HA -0.013 4.593 4.640 -0.057 0.000 0.203 352 D C 1.986 178.380 176.300 0.157 0.000 0.969 352 D CA 0.741 54.814 54.000 0.121 0.000 0.842 352 D CB -0.120 40.738 40.800 0.098 0.000 0.957 352 D HN 0.108 nan 8.370 nan 0.000 0.484 353 A N 0.413 123.329 122.820 0.160 0.000 1.969 353 A HA -0.052 4.233 4.320 -0.057 0.000 0.218 353 A C 2.190 179.913 177.584 0.232 0.000 1.169 353 A CA 0.630 52.771 52.037 0.174 0.000 0.635 353 A CB -0.600 18.473 19.000 0.121 0.000 0.810 353 A HN 0.208 nan 8.150 nan 0.000 0.445 354 L N -1.329 120.040 121.223 0.243 0.000 2.551 354 L HA -0.062 4.244 4.340 -0.057 0.000 0.228 354 L C 2.359 179.443 176.870 0.356 0.000 1.153 354 L CA 0.869 55.915 54.840 0.344 0.000 0.851 354 L CB -0.068 42.216 42.059 0.374 0.000 0.959 354 L HN 0.406 nan 8.230 nan 0.000 0.451 355 Q N -1.634 118.308 119.800 0.238 0.000 2.281 355 Q HA 0.041 4.346 4.340 -0.057 0.000 0.215 355 Q C 0.620 176.694 176.000 0.123 0.000 0.867 355 Q CA -0.058 55.822 55.803 0.129 0.000 0.940 355 Q CB 0.378 29.151 28.738 0.058 0.000 1.111 355 Q HN 0.274 nan 8.270 nan 0.000 0.513 356 H N 0.370 119.500 119.070 0.100 0.000 2.848 356 H HA 0.020 4.559 4.556 -0.029 0.000 0.341 356 H C -1.877 173.507 175.328 0.092 0.000 1.060 356 H CA -1.311 54.787 56.048 0.083 0.000 1.444 356 H CB 1.384 31.206 29.762 0.100 0.000 1.446 356 H HN -0.002 nan 8.280 nan 0.000 0.583 357 P HA -0.217 nan 4.420 nan 0.000 0.217 357 P C 1.130 178.555 177.300 0.208 0.000 1.151 357 P CA 1.394 64.499 63.100 0.009 0.000 0.849 357 P CB -0.191 31.429 31.700 -0.133 0.000 0.787 358 Y N -0.359 120.164 120.300 0.371 0.000 2.274 358 Y HA -0.154 4.356 4.550 -0.067 0.000 0.290 358 Y C 1.892 177.921 175.900 0.216 0.000 1.145 358 Y CA 1.356 59.587 58.100 0.218 0.000 1.203 358 Y CB -0.338 38.201 38.460 0.132 0.000 0.984 358 Y HN -0.130 nan 8.280 nan 0.000 0.533 359 I N -0.570 120.197 120.570 0.328 0.000 2.927 359 I HA -0.164 3.971 4.170 -0.057 0.000 0.268 359 I C 2.177 178.447 176.117 0.255 0.000 1.153 359 I CA 0.697 62.182 61.300 0.309 0.000 1.459 359 I CB -1.418 36.807 38.000 0.374 0.000 1.149 359 I HN 0.285 nan 8.210 nan 0.000 0.443 360 N N 2.159 120.978 118.700 0.199 0.000 2.247 360 N HA -0.169 4.537 4.740 -0.057 0.000 0.189 360 N C 1.885 177.396 175.510 0.002 0.000 1.009 360 N CA 1.804 54.937 53.050 0.137 0.000 0.872 360 N CB 0.315 38.842 38.487 0.067 0.000 0.980 360 N HN 0.330 nan 8.380 nan 0.000 0.436 361 V N -2.776 117.042 119.914 -0.161 0.000 3.026 361 V HA -0.110 3.976 4.120 -0.057 0.000 0.265 361 V C 1.189 176.956 176.094 -0.545 0.000 1.121 361 V CA 1.147 63.211 62.300 -0.394 0.000 1.142 361 V CB -1.111 30.351 31.823 -0.603 0.000 0.730 361 V HN 0.304 nan 8.190 nan 0.000 0.503 362 W N -2.103 119.039 121.300 -0.263 0.000 3.058 362 W HA 0.417 5.048 4.660 -0.048 0.000 0.306 362 W C 0.986 177.161 176.519 -0.574 0.000 1.188 362 W CA -0.916 56.115 57.345 -0.522 0.000 1.651 362 W CB -0.234 28.664 29.460 -0.937 0.000 1.051 362 W HN 0.156 nan 8.180 nan 0.000 0.592 363 Y N 3.347 123.531 120.300 -0.192 0.000 3.073 363 Y HA -0.092 4.429 4.550 -0.048 0.000 0.343 363 Y C 0.210 176.181 175.900 0.117 0.000 1.274 363 Y CA 1.082 59.228 58.100 0.077 0.000 1.554 363 Y CB 0.310 38.832 38.460 0.103 0.000 1.250 363 Y HN -0.152 nan 8.280 nan 0.000 0.622 364 D N 7.045 127.343 120.400 -0.170 0.000 2.548 364 D HA 0.207 4.813 4.640 -0.057 0.000 0.214 364 D C -2.393 173.834 176.300 -0.121 0.000 1.345 364 D CA -1.680 52.328 54.000 0.013 0.000 0.945 364 D CB 1.937 42.801 40.800 0.107 0.000 1.499 364 D HN 0.173 nan 8.370 nan 0.000 0.579 365 P HA -0.114 nan 4.420 nan 0.000 0.216 365 P C 1.125 178.453 177.300 0.046 0.000 1.150 365 P CA 1.693 64.849 63.100 0.093 0.000 0.843 365 P CB 0.332 32.140 31.700 0.181 0.000 0.787 366 A N -0.225 122.621 122.820 0.044 0.000 1.972 366 A HA -0.222 4.064 4.320 -0.057 0.000 0.219 366 A C 1.972 179.560 177.584 0.007 0.000 1.169 366 A CA 1.669 53.723 52.037 0.030 0.000 0.635 366 A CB -0.947 18.069 19.000 0.028 0.000 0.810 366 A HN 0.253 nan 8.150 nan 0.000 0.446 367 E N -0.743 119.463 120.200 0.009 0.000 2.340 367 E HA 0.040 4.355 4.350 -0.057 0.000 0.194 367 E C 1.501 178.138 176.600 0.061 0.000 0.996 367 E CA 0.660 57.070 56.400 0.017 0.000 0.869 367 E CB 0.138 29.879 29.700 0.068 0.000 0.835 367 E HN 0.398 nan 8.360 nan 0.000 0.493 368 V N 1.818 121.712 119.914 -0.034 0.000 3.235 368 V HA -0.050 4.036 4.120 -0.057 0.000 0.259 368 V C 0.595 176.735 176.094 0.075 0.000 1.133 368 V CA 0.758 63.035 62.300 -0.039 0.000 1.128 368 V CB -0.595 31.106 31.823 -0.204 0.000 0.757 368 V HN 0.246 nan 8.190 nan 0.000 0.469 369 E N -0.308 119.952 120.200 0.100 0.000 2.263 369 E HA 0.737 5.052 4.350 -0.057 0.000 0.268 369 E C -0.310 176.374 176.600 0.140 0.000 0.884 369 E CA 0.072 56.551 56.400 0.131 0.000 0.766 369 E CB 2.414 32.184 29.700 0.116 0.000 1.196 369 E HN -0.029 nan 8.360 nan 0.000 0.416 370 A N 2.883 125.819 122.820 0.195 0.000 1.519 370 A HA 0.667 4.952 4.320 -0.057 0.000 0.210 370 A C -0.926 176.782 177.584 0.205 0.000 1.889 370 A CA 1.074 53.225 52.037 0.189 0.000 1.478 370 A CB -0.939 18.172 19.000 0.186 0.000 1.432 370 A HN 1.198 nan 8.150 nan 0.000 0.340 380 L N 3.276 124.520 121.223 0.035 0.000 3.574 380 L HA 0.014 4.320 4.340 -0.057 0.000 0.416 380 L C -0.817 176.103 176.870 0.083 0.000 1.112 380 L CA 0.969 55.839 54.840 0.050 0.000 0.745 380 L CB -0.252 41.831 42.059 0.039 0.000 1.110 380 L HN 0.537 nan 8.230 nan 0.000 0.747 381 D N 1.784 122.249 120.400 0.109 0.000 2.934 381 D HA 0.576 5.182 4.640 -0.057 0.000 0.230 381 D C 0.522 176.922 176.300 0.166 0.000 1.204 381 D CA 0.385 54.487 54.000 0.172 0.000 0.873 381 D CB 2.180 43.150 40.800 0.283 0.000 1.645 381 D HN 0.593 nan 8.370 nan 0.000 0.502 382 E N 0.589 120.889 120.200 0.167 0.000 3.875 382 E HA 0.377 4.693 4.350 -0.057 0.000 0.239 382 E C 1.209 177.904 176.600 0.159 0.000 1.293 382 E CA 0.587 57.076 56.400 0.148 0.000 1.646 382 E CB -0.487 29.267 29.700 0.091 0.000 1.954 382 E HN 0.606 nan 8.360 nan 0.000 0.686 383 R N 1.442 121.990 120.500 0.080 0.000 3.086 383 R HA 0.221 4.527 4.340 -0.057 0.000 0.288 383 R C 0.736 177.057 176.300 0.034 0.000 0.963 383 R CA 1.224 57.325 56.100 0.002 0.000 1.176 383 R CB -1.092 29.125 30.300 -0.138 0.000 1.148 383 R HN 1.017 nan 8.270 nan 0.000 0.495 384 E N -0.060 120.081 120.200 -0.098 0.000 2.263 384 E HA 0.607 4.923 4.350 -0.057 0.000 0.264 384 E C -1.046 175.290 176.600 -0.438 0.000 0.923 384 E CA -0.832 55.571 56.400 0.004 0.000 0.802 384 E CB 1.573 31.356 29.700 0.139 0.000 1.228 384 E HN 0.771 nan 8.360 nan 0.000 0.417 385 H N -0.599 118.250 119.070 -0.368 0.000 2.906 385 H HA 0.377 4.899 4.556 -0.057 0.000 0.337 385 H C -0.333 174.843 175.328 -0.254 0.000 1.257 385 H CA -0.310 55.413 56.048 -0.542 0.000 1.192 385 H CB 1.567 30.662 29.762 -1.112 0.000 1.912 385 H HN 0.724 nan 8.280 nan 0.000 0.573 386 T N -1.659 112.873 114.554 -0.038 0.000 2.847 386 T HA 0.269 4.585 4.350 -0.057 0.000 0.279 386 T C 1.558 176.364 174.700 0.177 0.000 0.984 386 T CA -0.651 61.496 62.100 0.078 0.000 0.988 386 T CB 0.518 69.404 68.868 0.031 0.000 1.040 386 T HN 0.502 nan 8.240 nan 0.000 0.528 387 I N 0.511 121.220 120.570 0.232 0.000 2.113 387 I HA -0.241 3.895 4.170 -0.057 0.000 0.242 387 I C 2.888 179.126 176.117 0.200 0.000 1.064 387 I CA 2.277 63.752 61.300 0.291 0.000 1.320 387 I CB -0.461 37.672 38.000 0.221 0.000 1.028 387 I HN 0.932 nan 8.210 nan 0.000 0.406 388 E N 1.149 121.396 120.200 0.079 0.000 2.049 388 E HA -0.290 4.026 4.350 -0.057 0.000 0.198 388 E C 2.021 178.604 176.600 -0.029 0.000 1.007 388 E CA 1.846 58.241 56.400 -0.008 0.000 0.809 388 E CB -0.064 29.625 29.700 -0.018 0.000 0.749 388 E HN 0.518 nan 8.360 nan 0.000 0.450 389 E N -0.386 119.786 120.200 -0.046 0.000 2.085 389 E HA -0.197 4.118 4.350 -0.057 0.000 0.194 389 E C 1.837 178.318 176.600 -0.198 0.000 0.994 389 E CA 1.360 57.668 56.400 -0.154 0.000 0.801 389 E CB -0.261 29.329 29.700 -0.183 0.000 0.743 389 E HN 0.487 nan 8.360 nan 0.000 0.453 390 W N 1.421 122.677 121.300 -0.074 0.000 2.381 390 W HA -0.123 4.502 4.660 -0.057 0.000 0.301 390 W C 2.525 179.044 176.519 -0.000 0.000 1.205 390 W CA 0.574 57.877 57.345 -0.070 0.000 1.285 390 W CB 0.071 29.570 29.460 0.065 0.000 1.133 390 W HN -0.012 nan 8.180 nan 0.000 0.521 391 K N 0.947 121.473 120.400 0.211 0.000 2.032 391 K HA -0.287 3.999 4.320 -0.057 0.000 0.209 391 K C 1.916 178.567 176.600 0.085 0.000 1.048 391 K CA 2.046 58.314 56.287 -0.031 0.000 0.927 391 K CB -0.307 31.853 32.500 -0.567 0.000 0.712 391 K HN 0.140 nan 8.250 nan 0.000 0.441 392 E N 0.436 120.637 120.200 0.002 0.000 2.072 392 E HA -0.153 4.163 4.350 -0.057 0.000 0.191 392 E C 2.109 178.729 176.600 0.034 0.000 0.985 392 E CA 0.720 57.123 56.400 0.006 0.000 0.801 392 E CB -0.005 29.667 29.700 -0.046 0.000 0.750 392 E HN 0.298 nan 8.360 nan 0.000 0.452 393 L N 0.583 121.793 121.223 -0.021 0.000 2.079 393 L HA -0.199 4.106 4.340 -0.057 0.000 0.210 393 L C 2.411 179.359 176.870 0.130 0.000 1.081 393 L CA 1.020 55.814 54.840 -0.076 0.000 0.752 393 L CB -0.249 41.585 42.059 -0.375 0.000 0.896 393 L HN 0.291 nan 8.230 nan 0.000 0.433 394 I N -2.070 118.654 120.570 0.256 0.000 2.333 394 I HA -0.294 3.842 4.170 -0.057 0.000 0.246 394 I C 2.465 178.688 176.117 0.177 0.000 1.106 394 I CA 0.900 62.414 61.300 0.357 0.000 1.411 394 I CB -0.318 37.978 38.000 0.495 0.000 1.082 394 I HN 0.151 nan 8.210 nan 0.000 0.420 395 Y N 2.337 122.545 120.300 -0.153 0.000 2.128 395 Y HA -0.307 4.209 4.550 -0.057 0.000 0.284 395 Y C 2.462 178.206 175.900 -0.260 0.000 1.154 395 Y CA 1.674 59.414 58.100 -0.600 0.000 1.149 395 Y CB -0.295 37.721 38.460 -0.740 0.000 0.976 395 Y HN -0.016 nan 8.280 nan 0.000 0.505 396 K N -0.407 119.911 120.400 -0.137 0.000 2.020 396 K HA -0.260 4.026 4.320 -0.057 0.000 0.212 396 K C 2.068 178.596 176.600 -0.119 0.000 1.050 396 K CA 1.788 57.990 56.287 -0.142 0.000 0.929 396 K CB -0.283 32.207 32.500 -0.017 0.000 0.714 396 K HN 0.169 nan 8.250 nan 0.000 0.443 397 E N 0.795 120.995 120.200 -0.000 0.000 2.058 397 E HA -0.160 4.156 4.350 -0.057 0.000 0.194 397 E C 1.892 178.465 176.600 -0.045 0.000 0.997 397 E CA 1.172 57.585 56.400 0.022 0.000 0.801 397 E CB -0.258 29.517 29.700 0.126 0.000 0.746 397 E HN 0.044 nan 8.360 nan 0.000 0.450 398 V N 0.494 120.363 119.914 -0.075 0.000 2.332 398 V HA -0.266 3.819 4.120 -0.057 0.000 0.248 398 V C 2.169 178.178 176.094 -0.143 0.000 1.055 398 V CA 1.848 64.101 62.300 -0.079 0.000 1.038 398 V CB -0.481 31.300 31.823 -0.070 0.000 0.651 398 V HN 0.353 nan 8.190 nan 0.000 0.450 399 M N -0.834 118.579 119.600 -0.312 0.000 2.618 399 M HA 0.150 4.596 4.480 -0.057 0.000 0.240 399 M C 0.706 176.918 176.300 -0.147 0.000 1.123 399 M CA 0.185 55.317 55.300 -0.280 0.000 1.060 399 M CB -1.512 30.785 32.600 -0.505 0.000 1.535 399 M HN 0.484 nan 8.290 nan 0.000 0.507 400 N N 0.000 118.634 118.700 -0.110 0.000 1.763 400 N HA 0.000 4.706 4.740 -0.057 0.000 0.220 400 N CA 0.000 53.015 53.050 -0.059 0.000 0.885 400 N CB 0.000 38.468 38.487 -0.032 0.000 1.341 400 N HN 0.000 nan 8.380 nan 0.000 0.667